N-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine

C29H55N — CID 90828571

IUPACN-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine
SMILESC=C=C(CC1(C)CCC(C(C)C)CC1)C(CCCCCC)CNCCCCCCC
InChIInChI=1S/C29H55N/c1-7-10-12-14-16-22-30-24-28(17-15-13-11-8-2)26(9-3)23-29(6)20-18-27(19-21-29)25(4)5/h25,27-28,30H,3,7-8,10-24H2,1-2,4-6H3
InChIKeySWXJHOMRANBYFX-UHFFFAOYSA-N
MW417.77 g/mol
LogP9.09
Rot. Bonds17

About N-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine

N-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine (PubChem CID 90828571) has the molecular formula C29H55N and a molecular weight of 417.77 g/mol. Its IUPAC name is N-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine.

Molecular Properties

Compound NameN-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine
PubChem CID90828571
Molecular FormulaC29H55N
Molecular Weight417.77 g/mol
Exact Mass417.43
IUPAC NameN-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine
SMILESC=C=C(CC1(C)CCC(C(C)C)CC1)C(CCCCCC)CNCCCCCCC
InChIInChI=1S/C29H55N/c1-7-10-12-14-16-22-30-24-28(17-15-13-11-8-2)26(9-3)23-29(6)20-18-27(19-21-29)25(4)5/h25,27-28,30H,3,7-8,10-24H2,1-2,4-6H3
InChIKeySWXJHOMRANBYFX-UHFFFAOYSA-N
XLogP9.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.77
LogP ≤ 59.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine?
The IUPAC name of N-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine (CID 90828571) is N-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine.
What is the SMILES notation for N-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine?
The canonical SMILES for N-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine is C=C=C(CC1(C)CCC(C(C)C)CC1)C(CCCCCC)CNCCCCCCC.
What is the InChIKey of N-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine?
The InChIKey is SWXJHOMRANBYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N/c1-7-10-12-14-16-22-30-24-28(17-15-13-11-8-2)26(9-3)23-29(6)20-18-27(19-21-29)25(4)5/h25,27-28,30H,3,7-8,10-24H2,1-2,4-6H3.
What are the key properties of N-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine?
N-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine has a molecular weight of 417.77 g/mol, XLogP of 9.09, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-2-[1-(1-methyl-4-propan-2-ylcyclohexyl)buta-2,3-dien-2-yl]octan-1-amine is sourced from PubChem (CID 90828571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).