1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine

C41H71N5 — CID 167238964

IUPAC1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine
SMILESC=CCCC(=C)NCCCCC(C)C(=C)NC(C=C)CCCCNC(=C)C(CCCCNC(=C)CCC=C)NC(=C)CCC(=C)C
InChIInChI=1S/C41H71N5/c1-12-15-24-35(7)42-30-20-17-23-34(6)38(10)46-40(14-3)26-18-21-32-44-39(11)41(45-37(9)29-28-33(4)5)27-19-22-31-43-36(8)25-16-13-2/h12-14,34,40-46H,1-4,7-11,15-32H2,5-6H3
InChIKeyIQCYLVAQKURZLE-UHFFFAOYSA-N
MW634.05 g/mol
LogP9.86
Rot. Bonds34

About 1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine

1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine (PubChem CID 167238964) has the molecular formula C41H71N5 and a molecular weight of 634.05 g/mol. Its IUPAC name is 1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine.

Molecular Properties

Compound Name1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine
PubChem CID167238964
Molecular FormulaC41H71N5
Molecular Weight634.05 g/mol
Exact Mass633.57
IUPAC Name1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine
SMILESC=CCCC(=C)NCCCCC(C)C(=C)NC(C=C)CCCCNC(=C)C(CCCCNC(=C)CCC=C)NC(=C)CCC(=C)C
InChIInChI=1S/C41H71N5/c1-12-15-24-35(7)42-30-20-17-23-34(6)38(10)46-40(14-3)26-18-21-32-44-39(11)41(45-37(9)29-28-33(4)5)27-19-22-31-43-36(8)25-16-13-2/h12-14,34,40-46H,1-4,7-11,15-32H2,5-6H3
InChIKeyIQCYLVAQKURZLE-UHFFFAOYSA-N
XLogP9.86
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.05
LogP ≤ 59.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-[3-(1-fluoropentan-2-ylamino)but-3-en-2-yl]-5-methylhex-1-ene-2,3-diamine
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2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine
CID 174259071
2-N-[1-(2-ethylcyclopropyl)ethenyl]-1-N-[(2Z)-2-methylpenta-2,4-dienyl]propane-1,2-diamine
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(2S)-1-cyclohexyl-2-N-hex-1-en-2-ylpent-4-ene-2,3-diamine
CID 89065777
5-N,5-N-dimethyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine
CID 126537911
1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine
CID 126538746
(3Z)-9-ethyl-7,7-dimethyl-11-methylidene-1,6-diazacycloundec-3-en-8-amine
CID 126662981
3-N-but-1-en-2-yl-2-N-(2,5-dimethyl-4-methylidenehexan-3-yl)-2-N-methylpent-1-ene-2,3-diamine
CID 126704532
(Z)-4-ethyl-2-N-[1-[6-ethyl-4-[(3E)-penta-1,3-dien-3-yl]cyclohexa-1,5-dien-1-yl]ethenyl]hept-5-ene-1,2-diamine
CID 126735538
7-cyclopentadecyl-2-N-methyl-6-methylidene-3-N-prop-1-en-2-yloct-1-ene-2,3-diamine
CID 130355901
3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine
CID 130373753
2-N-(3,3-dimethylbutan-2-yl)-5-methyl-3-N-(4-methylpent-1-en-2-yl)hex-1-ene-2,3-diamine
CID 130373947

Frequently Asked Questions

What is the IUPAC name of 1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine?
The IUPAC name of 1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine (CID 167238964) is 1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine.
What is the SMILES notation for 1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine?
The canonical SMILES for 1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine is C=CCCC(=C)NCCCCC(C)C(=C)NC(C=C)CCCCNC(=C)C(CCCCNC(=C)CCC=C)NC(=C)CCC(=C)C.
What is the InChIKey of 1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine?
The InChIKey is IQCYLVAQKURZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H71N5/c1-12-15-24-35(7)42-30-20-17-23-34(6)38(10)46-40(14-3)26-18-21-32-44-39(11)41(45-37(9)29-28-33(4)5)27-19-22-31-43-36(8)25-16-13-2/h12-14,34,40-46H,1-4,7-11,15-32H2,5-6H3.
What are the key properties of 1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine?
1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine has a molecular weight of 634.05 g/mol, XLogP of 9.86, 34 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-hexa-1,5-dien-2-yl-6-N-[5-[[7-(hexa-1,5-dien-2-ylamino)-3-methylhept-1-en-2-yl]amino]hept-6-enyl]-5-N-(5-methylhexa-1,5-dien-2-yl)hept-6-ene-1,5,6-triamine is sourced from PubChem (CID 167238964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).