N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide

C49H99N7 — CID 58785251

IUPACN'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCN(CCCCCCCC/C=C\CCCCCCCC)CCCN=C(N)N)CCC/N=C(\C)N
InChIInChI=1S/C49H99N7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42-55(46-38-40-53-48(3)50)44-36-37-45-56(47-39-41-54-49(51)52)43-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-47H2,1-3H3,(H2,50,53)(H4,51,52,54)/b20-18?,21-19-
InChIKeyICSPIYLUUVZJNA-ZAQCFQLDSA-N
MW786.38 g/mol
LogP12.88
Rot. Bonds45

About N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide

N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide (PubChem CID 58785251) has the molecular formula C49H99N7 and a molecular weight of 786.38 g/mol. Its IUPAC name is N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide.

Molecular Properties

Compound NameN'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide
PubChem CID58785251
Molecular FormulaC49H99N7
Molecular Weight786.38 g/mol
Exact Mass785.80
IUPAC NameN'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCN(CCCCCCCC/C=C\CCCCCCCC)CCCN=C(N)N)CCC/N=C(\C)N
InChIInChI=1S/C49H99N7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42-55(46-38-40-53-48(3)50)44-36-37-45-56(47-39-41-54-49(51)52)43-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-47H2,1-3H3,(H2,50,53)(H4,51,52,54)/b20-18?,21-19-
InChIKeyICSPIYLUUVZJNA-ZAQCFQLDSA-N
XLogP12.88
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.38
LogP ≤ 512.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide with MolForge

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Related Compounds

(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine
CID 175236523
2-[2-hydroxyethyl-[(Z)-nonadec-10-enyl]amino]ethanol
CID 87291099
N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine
CID 76557641
N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine
CID 175208767
3-[bis[(Z)-octadec-9-enyl]amino]propan-1-ol;hydrochloride
CID 175960878
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
(2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
CID 156756243
N,N-dimethyl-N'-[(E)-octadec-9-enyl]-N'-octylethane-1,2-diamine
CID 71498362
2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride
CID 173007460
2-[2-hydroxyethyl(octadec-9-enyl)amino]ethanol;phosphorous acid
CID 173340696

Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide?
The IUPAC name of N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide (CID 58785251) is N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide.
What is the SMILES notation for N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide?
The canonical SMILES for N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide is CCCCCCCCC=CCCCCCCCCN(CCCCN(CCCCCCCC/C=C\CCCCCCCC)CCCN=C(N)N)CCC/N=C(\C)N.
What is the InChIKey of N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide?
The InChIKey is ICSPIYLUUVZJNA-ZAQCFQLDSA-N. The full InChI is InChI=1S/C49H99N7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42-55(46-38-40-53-48(3)50)44-36-37-45-56(47-39-41-54-49(51)52)43-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-47H2,1-3H3,(H2,50,53)(H4,51,52,54)/b20-18?,21-19-.
What are the key properties of N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide?
N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide has a molecular weight of 786.38 g/mol, XLogP of 12.88, 45 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide is sourced from PubChem (CID 58785251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).