ethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide

C30H65N5 — CID 142216741

IUPACethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide
SMILESC=CC(CC)N/C(=C\CC)CCCC/N=C/C(CC)NC(CC)/C(N)=N/CCC.CC.CC.CC
InChIInChI=1S/C24H47N5.3C2H6/c1-7-15-22(28-20(9-3)10-4)16-13-14-18-26-19-21(11-5)29-23(12-6)24(25)27-17-8-2;3*1-2/h9,15,19-21,23,28-29H,3,7-8,10-14,16-18H2,1-2,4-6H3,(H2,25,27);3*1-2H3/b22-15-,26-19+;;;
InChIKeyGTBRXNDXFSHISD-FEQMANHZSA-N
MW495.89 g/mol
LogP8.07
Rot. Bonds18

About ethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide

ethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide (PubChem CID 142216741) has the molecular formula C30H65N5 and a molecular weight of 495.89 g/mol. Its IUPAC name is ethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide.

Molecular Properties

Compound Nameethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide
PubChem CID142216741
Molecular FormulaC30H65N5
Molecular Weight495.89 g/mol
Exact Mass495.52
IUPAC Nameethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide
SMILESC=CC(CC)N/C(=C\CC)CCCC/N=C/C(CC)NC(CC)/C(N)=N/CCC.CC.CC.CC
InChIInChI=1S/C24H47N5.3C2H6/c1-7-15-22(28-20(9-3)10-4)16-13-14-18-26-19-21(11-5)29-23(12-6)24(25)27-17-8-2;3*1-2/h9,15,19-21,23,28-29H,3,7-8,10-14,16-18H2,1-2,4-6H3,(H2,25,27);3*1-2H3/b22-15-,26-19+;;;
InChIKeyGTBRXNDXFSHISD-FEQMANHZSA-N
XLogP8.07
TPSA74.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.89
LogP ≤ 58.07
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 ethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide with MolForge

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Related Compounds

2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide
CID 142216742
(Z,3S)-3-N-[(Z)-hept-3-en-4-yl]-2-methylpent-1-ene-1,3-diamine
CID 137384996
N-pent-1-en-3-ylnon-1-en-2-amine
CID 145435341
ethane;N'-propylethanimidamide
CID 156797871
ethane;1-hydroxy-2-propylguanidine
CID 162518458
N'-[2-[[(E)-6-amino-2-methyl-7-propyliminohept-2-enylidene]amino]ethyl]-2-methylpentanimidamide;ethane;2-methylpent-1-en-3-amine
CID 142216724
5-(diaminomethylideneamino)-N-ethylpentanamide
CID 123296097
ethene;methane;2-propyl-1-(N'-propylcarbamimidoyl)guanidine;vanadium
CID 158727971
N-ethenyl-N'-propylethanimidamide
CID 123737533
2-methyl-N-pentylprop-2-en-1-imine
CID 169090203
1-[1-(4-methylphenyl)ethyl]-2-propylguanidine
CID 62362034
N-hexyl-4-methylhepta-1,6-dien-3-imine
CID 123453605

Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide?
The IUPAC name of ethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide (CID 142216741) is ethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide.
What is the SMILES notation for ethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide?
The canonical SMILES for ethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide is C=CC(CC)N/C(=C\CC)CCCC/N=C/C(CC)NC(CC)/C(N)=N/CCC.CC.CC.CC.
What is the InChIKey of ethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide?
The InChIKey is GTBRXNDXFSHISD-FEQMANHZSA-N. The full InChI is InChI=1S/C24H47N5.3C2H6/c1-7-15-22(28-20(9-3)10-4)16-13-14-18-26-19-21(11-5)29-23(12-6)24(25)27-17-8-2;3*1-2/h9,15,19-21,23,28-29H,3,7-8,10-14,16-18H2,1-2,4-6H3,(H2,25,27);3*1-2H3/b22-15-,26-19+;;;.
What are the key properties of ethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide?
ethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide has a molecular weight of 495.89 g/mol, XLogP of 8.07, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[1-[(Z)-5-(pent-1-en-3-ylamino)oct-5-enyl]iminobutan-2-ylamino]-N'-propylbutanimidamide is sourced from PubChem (CID 142216741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).