(Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine

C38H64N4 — CID 170285803

IUPAC(Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine
SMILESC=CC1=C([C@@H](N)CC(CC)CC(/C=C\N)[C@H](C)CC(CC)C(CC)/N=C(C)/C=C\C(CN)C2CC=CCC2)C=CCC1
InChIInChI=1S/C38H64N4/c1-7-30(26-37(41)36-19-15-14-16-31(36)8-2)25-34(22-23-39)28(5)24-32(9-3)38(10-4)42-29(6)20-21-35(27-40)33-17-12-11-13-18-33/h8,11-12,15,19-23,28,30,32-35,37-38H,2,7,9-10,13-14,16-18,24-27,39-41H2,1,3-6H3/b21-20-,23-22-,42-29+/t28-,30?,32?,33?,34?,35?,37+,38?/m1/s1
InChIKeyYQJAIWXFDUYIGG-IHMHCBQXSA-N
MW576.96 g/mol
LogP8.82
Rot. Bonds19

About (Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine

(Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine (PubChem CID 170285803) has the molecular formula C38H64N4 and a molecular weight of 576.96 g/mol. Its IUPAC name is (Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine.

Molecular Properties

Compound Name(Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine
PubChem CID170285803
Molecular FormulaC38H64N4
Molecular Weight576.96 g/mol
Exact Mass576.51
IUPAC Name(Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine
SMILESC=CC1=C([C@@H](N)CC(CC)CC(/C=C\N)[C@H](C)CC(CC)C(CC)/N=C(C)/C=C\C(CN)C2CC=CCC2)C=CCC1
InChIInChI=1S/C38H64N4/c1-7-30(26-37(41)36-19-15-14-16-31(36)8-2)25-34(22-23-39)28(5)24-32(9-3)38(10-4)42-29(6)20-21-35(27-40)33-17-12-11-13-18-33/h8,11-12,15,19-23,28,30,32-35,37-38H,2,7,9-10,13-14,16-18,24-27,39-41H2,1,3-6H3/b21-20-,23-22-,42-29+/t28-,30?,32?,33?,34?,35?,37+,38?/m1/s1
InChIKeyYQJAIWXFDUYIGG-IHMHCBQXSA-N
XLogP8.82
TPSA90.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.96
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine?
The IUPAC name of (Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine (CID 170285803) is (Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine.
What is the SMILES notation for (Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine?
The canonical SMILES for (Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine is C=CC1=C([C@@H](N)CC(CC)CC(/C=C\N)[C@H](C)CC(CC)C(CC)/N=C(C)/C=C\C(CN)C2CC=CCC2)C=CCC1.
What is the InChIKey of (Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine?
The InChIKey is YQJAIWXFDUYIGG-IHMHCBQXSA-N. The full InChI is InChI=1S/C38H64N4/c1-7-30(26-37(41)36-19-15-14-16-31(36)8-2)25-34(22-23-39)28(5)24-32(9-3)38(10-4)42-29(6)20-21-35(27-40)33-17-12-11-13-18-33/h8,11-12,15,19-23,28,30,32-35,37-38H,2,7,9-10,13-14,16-18,24-27,39-41H2,1,3-6H3/b21-20-,23-22-,42-29+/t28-,30?,32?,33?,34?,35?,37+,38?/m1/s1.
What are the key properties of (Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine?
(Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine has a molecular weight of 576.96 g/mol, XLogP of 8.82, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,7S)-3-[(2R)-5-[[(Z)-6-amino-5-cyclohex-3-en-1-ylhex-3-en-2-ylidene]amino]-4-ethylheptan-2-yl]-7-(2-ethenylcyclohexa-1,5-dien-1-yl)-5-ethylhept-1-ene-1,7-diamine is sourced from PubChem (CID 170285803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).