1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium

C199H410N28O2+4 — CID 176542028

IUPAC1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium
SMILESCCCCCCCCC=CCCCCCCCC[NH+](CCC[N+](C)(C)C)CC[N+](C)(CCCCCCCCC=CCCCCCCCC)CCC[N+](C)(C)C.[H]/N=C(\N)NCC(C)CN(CCCCCCCCC=CCCCCCCCC)CCCCN(CCCCCCCCC=CCCCCCCCC)CC(C)CN=C(N)N.[H]/N=C(\N)NCCCN(CCCCCCCCC=CCCCCCCCC)CCCCN(CCCCCCCCC=CCCCCCCCC)CCCN=C(N)N.[H]/N=C(\N)NCCCN(CCCCCCCCC=CCCCCCCCC)CCOCCOCCN(CCCCCCCCC=CCCCCCCCC)CCCN=C(N)N
InChIInChI=1S/C51H107N4.C50H102N8O2.C50H102N8.C48H98N8/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-52(45-42-47-53(3,4)5)46-51-55(9,50-43-48-54(6,7)8)49-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-57(41-35-37-55-49(51)52)43-45-59-47-48-60-46-44-58(42-36-38-56-50(53)54)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-57(45-47(3)43-55-49(51)52)41-37-38-42-58(46-48(4)44-56-50(53)54)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-55(45-37-39-53-47(49)50)43-35-36-44-56(46-38-40-54-48(51)52)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24-27H,10-23,28-51H2,1-9H3;17-20H,3-16,21-48H2,1-2H3,(H4,51,52,55)(H4,53,54,56);19-22,47-48H,5-18,23-46H2,1-4H3,(H4,51,52,55)(H4,53,54,56);17-20H,3-16,21-46H2,1-2H3,(H4,49,50,53)(H4,51,52,54)/q+3;;;/p+1
InChIKeyJJCRZGRFCWTHSH-UHFFFAOYSA-O
MW3227.66 g/mol
LogP48.28
Rot. Bonds182

About 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium

1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium (PubChem CID 176542028) has the molecular formula C199H410N28O2+4 and a molecular weight of 3227.66 g/mol. Its IUPAC name is 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium.

Molecular Properties

Compound Name1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium
PubChem CID176542028
Molecular FormulaC199H410N28O2+4
Molecular Weight3227.66 g/mol
Exact Mass3225.28
IUPAC Name1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium
SMILESCCCCCCCCC=CCCCCCCCC[NH+](CCC[N+](C)(C)C)CC[N+](C)(CCCCCCCCC=CCCCCCCCC)CCC[N+](C)(C)C.[H]/N=C(\N)NCC(C)CN(CCCCCCCCC=CCCCCCCCC)CCCCN(CCCCCCCCC=CCCCCCCCC)CC(C)CN=C(N)N.[H]/N=C(\N)NCCCN(CCCCCCCCC=CCCCCCCCC)CCCCN(CCCCCCCCC=CCCCCCCCC)CCCN=C(N)N.[H]/N=C(\N)NCCCN(CCCCCCCCC=CCCCCCCCC)CCOCCOCCN(CCCCCCCCC=CCCCCCCCC)CCCN=C(N)N
InChIInChI=1S/C51H107N4.C50H102N8O2.C50H102N8.C48H98N8/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-52(45-42-47-53(3,4)5)46-51-55(9,50-43-48-54(6,7)8)49-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-57(41-35-37-55-49(51)52)43-45-59-47-48-60-46-44-58(42-36-38-56-50(53)54)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-57(45-47(3)43-55-49(51)52)41-37-38-42-58(46-48(4)44-56-50(53)54)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-55(45-37-39-53-47(49)50)43-35-36-44-56(46-38-40-54-48(51)52)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24-27H,10-23,28-51H2,1-9H3;17-20H,3-16,21-48H2,1-2H3,(H4,51,52,55)(H4,53,54,56);19-22,47-48H,5-18,23-46H2,1-4H3,(H4,51,52,55)(H4,53,54,56);17-20H,3-16,21-46H2,1-2H3,(H4,49,50,53)(H4,51,52,54)/q+3;;;/p+1
InChIKeyJJCRZGRFCWTHSH-UHFFFAOYSA-O
XLogP48.28
TPSA421.24 Ų
H-Bond Donors16
H-Bond Acceptors14
Rotatable Bonds182
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003227.66
LogP ≤ 548.28
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium?
The IUPAC name of 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium (CID 176542028) is 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium.
What is the SMILES notation for 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium?
The canonical SMILES for 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium is CCCCCCCCC=CCCCCCCCC[NH+](CCC[N+](C)(C)C)CC[N+](C)(CCCCCCCCC=CCCCCCCCC)CCC[N+](C)(C)C.[H]/N=C(\N)NCC(C)CN(CCCCCCCCC=CCCCCCCCC)CCCCN(CCCCCCCCC=CCCCCCCCC)CC(C)CN=C(N)N.[H]/N=C(\N)NCCCN(CCCCCCCCC=CCCCCCCCC)CCCCN(CCCCCCCCC=CCCCCCCCC)CCCN=C(N)N.[H]/N=C(\N)NCCCN(CCCCCCCCC=CCCCCCCCC)CCOCCOCCN(CCCCCCCCC=CCCCCCCCC)CCCN=C(N)N.
What is the InChIKey of 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium?
The InChIKey is JJCRZGRFCWTHSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H107N4.C50H102N8O2.C50H102N8.C48H98N8/c1-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44-52(45-42-47-53(3,4)5)46-51-55(9,50-43-48-54(6,7)8)49-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-57(41-35-37-55-49(51)52)43-45-59-47-48-60-46-44-58(42-36-38-56-50(53)54)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-57(45-47(3)43-55-49(51)52)41-37-38-42-58(46-48(4)44-56-50(53)54)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-55(45-37-39-53-47(49)50)43-35-36-44-56(46-38-40-54-48(51)52)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24-27H,10-23,28-51H2,1-9H3;17-20H,3-16,21-48H2,1-2H3,(H4,51,52,55)(H4,53,54,56);19-22,47-48H,5-18,23-46H2,1-4H3,(H4,51,52,55)(H4,53,54,56);17-20H,3-16,21-46H2,1-2H3,(H4,49,50,53)(H4,51,52,54)/q+3;;;/p+1.
What are the key properties of 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium?
1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium has a molecular weight of 3227.66 g/mol, XLogP of 48.28, 182 rotatable bonds, 16 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[3-(diaminomethylideneamino)-2-methylpropyl]-octadec-9-enylamino]butyl-octadec-9-enylamino]-2-methylpropyl]guanidine;1-[3-[4-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]butyl-octadec-9-enylamino]propyl]guanidine;1-[3-[2-[2-[2-[3-(diaminomethylideneamino)propyl-octadec-9-enylamino]ethoxy]ethoxy]ethyl-octadec-9-enylamino]propyl]guanidine;trimethyl-[3-[methyl-octadec-9-enyl-[2-[octadec-9-enyl-[3-(trimethylazaniumyl)propyl]azaniumyl]ethyl]azaniumyl]propyl]azanium is sourced from PubChem (CID 176542028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).