N-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine

C31H51N — CID 167292327

IUPACN-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine
SMILESC=C(C)C1=C(/N=C(\C)C(C)CCCC)CC(C(=C)/C=C(/C)C=C(C)C)C(C(C)C(C)C)C1
InChIInChI=1S/C31H51N/c1-13-14-15-24(9)27(12)32-31-19-29(25(10)17-23(8)16-20(2)3)30(26(11)21(4)5)18-28(31)22(6)7/h16-17,21,24,26,29-30H,6,10,13-15,18-19H2,1-5,7-9,11-12H3/b23-17-,32-27+
InChIKeyGPVKLMPTFVSIPT-UFXAEPQMSA-N
MW437.76 g/mol
LogP9.89
Rot. Bonds11

About N-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine

N-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine (PubChem CID 167292327) has the molecular formula C31H51N and a molecular weight of 437.76 g/mol. Its IUPAC name is N-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine.

Molecular Properties

Compound NameN-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine
PubChem CID167292327
Molecular FormulaC31H51N
Molecular Weight437.76 g/mol
Exact Mass437.40
IUPAC NameN-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine
SMILESC=C(C)C1=C(/N=C(\C)C(C)CCCC)CC(C(=C)/C=C(/C)C=C(C)C)C(C(C)C(C)C)C1
InChIInChI=1S/C31H51N/c1-13-14-15-24(9)27(12)32-31-19-29(25(10)17-23(8)16-20(2)3)30(26(11)21(4)5)18-28(31)22(6)7/h16-17,21,24,26,29-30H,6,10,13-15,18-19H2,1-5,7-9,11-12H3/b23-17-,32-27+
InChIKeyGPVKLMPTFVSIPT-UFXAEPQMSA-N
XLogP9.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.76
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine?
The IUPAC name of N-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine (CID 167292327) is N-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine.
What is the SMILES notation for N-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine?
The canonical SMILES for N-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine is C=C(C)C1=C(/N=C(\C)C(C)CCCC)CC(C(=C)/C=C(/C)C=C(C)C)C(C(C)C(C)C)C1.
What is the InChIKey of N-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine?
The InChIKey is GPVKLMPTFVSIPT-UFXAEPQMSA-N. The full InChI is InChI=1S/C31H51N/c1-13-14-15-24(9)27(12)32-31-19-29(25(10)17-23(8)16-20(2)3)30(26(11)21(4)5)18-28(31)22(6)7/h16-17,21,24,26,29-30H,6,10,13-15,18-19H2,1-5,7-9,11-12H3/b23-17-,32-27+.
What are the key properties of N-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine?
N-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine has a molecular weight of 437.76 g/mol, XLogP of 9.89, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3Z)-4,6-dimethylhepta-1,3,5-trien-2-yl]-4-(3-methylbutan-2-yl)-2-prop-1-en-2-ylcyclohexen-1-yl]-3-methylheptan-2-imine is sourced from PubChem (CID 167292327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).