(5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine

C41H63N3 — CID 170020448

IUPAC(5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine
SMILESC=C(C)C1=C(/C=C(/C)C(C)CC)C=C(C(=C/C(C)=C2CCC2)/N=C(/C=C\C(=C/C)N2CCN(CC)CC2)C(C)CC)C(C)C1
InChIInChI=1S/C41H63N3/c1-12-30(7)32(9)25-36-28-39(34(11)26-38(36)29(5)6)41(27-33(10)35-17-16-18-35)42-40(31(8)13-2)20-19-37(14-3)44-23-21-43(15-4)22-24-44/h14,19-20,25,27-28,30-31,34H,5,12-13,15-18,21-24,26H2,1-4,6-11H3/b20-19-,32-25-,37-14+,41-27-,42-40-
InChIKeyAEWQIGCWBLPISV-JQJMNDOZSA-N
MW597.98 g/mol
LogP10.79
Rot. Bonds13

About (5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine

(5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine (PubChem CID 170020448) has the molecular formula C41H63N3 and a molecular weight of 597.98 g/mol. Its IUPAC name is (5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine.

Molecular Properties

Compound Name(5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine
PubChem CID170020448
Molecular FormulaC41H63N3
Molecular Weight597.98 g/mol
Exact Mass597.50
IUPAC Name(5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine
SMILESC=C(C)C1=C(/C=C(/C)C(C)CC)C=C(C(=C/C(C)=C2CCC2)/N=C(/C=C\C(=C/C)N2CCN(CC)CC2)C(C)CC)C(C)C1
InChIInChI=1S/C41H63N3/c1-12-30(7)32(9)25-36-28-39(34(11)26-38(36)29(5)6)41(27-33(10)35-17-16-18-35)42-40(31(8)13-2)20-19-37(14-3)44-23-21-43(15-4)22-24-44/h14,19-20,25,27-28,30-31,34H,5,12-13,15-18,21-24,26H2,1-4,6-11H3/b20-19-,32-25-,37-14+,41-27-,42-40-
InChIKeyAEWQIGCWBLPISV-JQJMNDOZSA-N
XLogP10.79
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.98
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine?
The IUPAC name of (5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine (CID 170020448) is (5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine.
What is the SMILES notation for (5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine?
The canonical SMILES for (5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine is C=C(C)C1=C(/C=C(/C)C(C)CC)C=C(C(=C/C(C)=C2CCC2)/N=C(/C=C\C(=C/C)N2CCN(CC)CC2)C(C)CC)C(C)C1.
What is the InChIKey of (5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine?
The InChIKey is AEWQIGCWBLPISV-JQJMNDOZSA-N. The full InChI is InChI=1S/C41H63N3/c1-12-30(7)32(9)25-36-28-39(34(11)26-38(36)29(5)6)41(27-33(10)35-17-16-18-35)42-40(31(8)13-2)20-19-37(14-3)44-23-21-43(15-4)22-24-44/h14,19-20,25,27-28,30-31,34H,5,12-13,15-18,21-24,26H2,1-4,6-11H3/b20-19-,32-25-,37-14+,41-27-,42-40-.
What are the key properties of (5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine?
(5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine has a molecular weight of 597.98 g/mol, XLogP of 10.79, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,7E)-N-[(Z)-3-cyclobutylidene-1-[3-[(Z)-2,3-dimethylpent-1-enyl]-6-methyl-4-prop-1-en-2-ylcyclohexa-1,3-dien-1-yl]but-1-enyl]-7-(4-ethylpiperazin-1-yl)-3-methylnona-5,7-dien-4-imine is sourced from PubChem (CID 170020448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).