N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine

C40H61N3 — CID 174306883

IUPACN-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine
SMILESC=CC=C=C(C=C)C(/C(C)=C/CC)N(CC)CN(CN(C)C(/C(C=C)=C/C=C\C)C(/C=C\C=C)=C/C)C(C)/C(C)=C/CC
InChIInChI=1S/C40H61N3/c1-14-23-28-36(19-6)39(34(11)27-18-5)42(22-9)32-43(35(12)33(10)26-17-4)31-41(13)40(37(20-7)29-24-15-2)38(21-8)30-25-16-3/h14-16,19-21,23-27,29-30,35,39-40H,1-2,6,8,17-18,22,31-32H2,3-5,7,9-13H3/b25-16-,29-24-,33-26+,34-27+,37-20+,38-30+
InChIKeyWBRMIXPOTXATBC-RBLARDQASA-N
MW583.95 g/mol
LogP10.13
Rot. Bonds21

About N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine

N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine (PubChem CID 174306883) has the molecular formula C40H61N3 and a molecular weight of 583.95 g/mol. Its IUPAC name is N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine.

Molecular Properties

Compound NameN-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine
PubChem CID174306883
Molecular FormulaC40H61N3
Molecular Weight583.95 g/mol
Exact Mass583.49
IUPAC NameN-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine
SMILESC=CC=C=C(C=C)C(/C(C)=C/CC)N(CC)CN(CN(C)C(/C(C=C)=C/C=C\C)C(/C=C\C=C)=C/C)C(C)/C(C)=C/CC
InChIInChI=1S/C40H61N3/c1-14-23-28-36(19-6)39(34(11)27-18-5)42(22-9)32-43(35(12)33(10)26-17-4)31-41(13)40(37(20-7)29-24-15-2)38(21-8)30-25-16-3/h14-16,19-21,23-27,29-30,35,39-40H,1-2,6,8,17-18,22,31-32H2,3-5,7,9-13H3/b25-16-,29-24-,33-26+,34-27+,37-20+,38-30+
InChIKeyWBRMIXPOTXATBC-RBLARDQASA-N
XLogP10.13
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.95
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine?
The IUPAC name of N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine (CID 174306883) is N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine.
What is the SMILES notation for N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine?
The canonical SMILES for N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine is C=CC=C=C(C=C)C(/C(C)=C/CC)N(CC)CN(CN(C)C(/C(C=C)=C/C=C\C)C(/C=C\C=C)=C/C)C(C)/C(C)=C/CC.
What is the InChIKey of N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine?
The InChIKey is WBRMIXPOTXATBC-RBLARDQASA-N. The full InChI is InChI=1S/C40H61N3/c1-14-23-28-36(19-6)39(34(11)27-18-5)42(22-9)32-43(35(12)33(10)26-17-4)31-41(13)40(37(20-7)29-24-15-2)38(21-8)30-25-16-3/h14-16,19-21,23-27,29-30,35,39-40H,1-2,6,8,17-18,22,31-32H2,3-5,7,9-13H3/b25-16-,29-24-,33-26+,34-27+,37-20+,38-30+.
What are the key properties of N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine?
N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine has a molecular weight of 583.95 g/mol, XLogP of 10.13, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5E,7E,9Z)-7-ethenyl-5-ethylideneundeca-1,3,7,9-tetraen-6-yl]-N'-[[[(3E)-6-ethenyl-4-methyldeca-3,6,7,9-tetraen-5-yl]-ethylamino]methyl]-N-methyl-N'-[(E)-3-methylhex-3-en-2-yl]methanediamine is sourced from PubChem (CID 174306883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).