N-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine

C30H58N2 — CID 6480629

IUPACN-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine
SMILESCC(C)=CCC[C@@H](C)CCNC1(C)CCC(C(C)(C)NCC[C@@H](C)CCC=C(C)C)CC1
InChIInChI=1S/C30H58N2/c1-24(2)12-10-14-26(5)18-22-31-29(7,8)28-16-20-30(9,21-17-28)32-23-19-27(6)15-11-13-25(3)4/h12-13,26-28,31-32H,10-11,14-23H2,1-9H3/t26-,27+,28?,30?/m0/s1
InChIKeyGKASYICIMPAWGH-BNNYLOKBSA-N
MW446.81 g/mol
LogP8.44
Rot. Bonds15

About N-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine

N-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine (PubChem CID 6480629) has the molecular formula C30H58N2 and a molecular weight of 446.81 g/mol. Its IUPAC name is N-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine
PubChem CID6480629
Molecular FormulaC30H58N2
Molecular Weight446.81 g/mol
Exact Mass446.46
IUPAC NameN-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine
SMILESCC(C)=CCC[C@@H](C)CCNC1(C)CCC(C(C)(C)NCC[C@@H](C)CCC=C(C)C)CC1
InChIInChI=1S/C30H58N2/c1-24(2)12-10-14-26(5)18-22-31-29(7,8)28-16-20-30(9,21-17-28)32-23-19-27(6)15-11-13-25(3)4/h12-13,26-28,31-32H,10-11,14-23H2,1-9H3/t26-,27+,28?,30?/m0/s1
InChIKeyGKASYICIMPAWGH-BNNYLOKBSA-N
XLogP8.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.81
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine?
The IUPAC name of N-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine (CID 6480629) is N-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine.
What is the SMILES notation for N-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine?
The canonical SMILES for N-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine is CC(C)=CCC[C@@H](C)CCNC1(C)CCC(C(C)(C)NCC[C@@H](C)CCC=C(C)C)CC1.
What is the InChIKey of N-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine?
The InChIKey is GKASYICIMPAWGH-BNNYLOKBSA-N. The full InChI is InChI=1S/C30H58N2/c1-24(2)12-10-14-26(5)18-22-31-29(7,8)28-16-20-30(9,21-17-28)32-23-19-27(6)15-11-13-25(3)4/h12-13,26-28,31-32H,10-11,14-23H2,1-9H3/t26-,27+,28?,30?/m0/s1.
What are the key properties of N-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine?
N-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine has a molecular weight of 446.81 g/mol, XLogP of 8.44, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3,7-dimethyloct-6-enyl]-4-[2-[[(3S)-3,7-dimethyloct-6-enyl]amino]propan-2-yl]-1-methylcyclohexan-1-amine is sourced from PubChem (CID 6480629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).