N-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine

C31H51N — CID 135233489

IUPACN-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine
SMILESC=C1CC(CCCC=CCNC)=CC(C)=C1C(=C)C(C)CCCC/C(=C\CC)CC(C)C
InChIInChI=1S/C31H51N/c1-9-16-29(21-24(2)3)18-14-13-17-25(4)28(7)31-26(5)22-30(23-27(31)6)19-12-10-11-15-20-32-8/h11,15-16,23-25,32H,5,7,9-10,12-14,17-22H2,1-4,6,8H3/b15-11?,29-16+
InChIKeyRNAYTMPFAUFZNX-MVZUBKFKSA-N
MW437.76 g/mol
LogP9.27
Rot. Bonds16

About N-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine

N-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine (PubChem CID 135233489) has the molecular formula C31H51N and a molecular weight of 437.76 g/mol. Its IUPAC name is N-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine.

Molecular Properties

Compound NameN-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine
PubChem CID135233489
Molecular FormulaC31H51N
Molecular Weight437.76 g/mol
Exact Mass437.40
IUPAC NameN-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine
SMILESC=C1CC(CCCC=CCNC)=CC(C)=C1C(=C)C(C)CCCC/C(=C\CC)CC(C)C
InChIInChI=1S/C31H51N/c1-9-16-29(21-24(2)3)18-14-13-17-25(4)28(7)31-26(5)22-30(23-27(31)6)19-12-10-11-15-20-32-8/h11,15-16,23-25,32H,5,7,9-10,12-14,17-22H2,1-4,6,8H3/b15-11?,29-16+
InChIKeyRNAYTMPFAUFZNX-MVZUBKFKSA-N
XLogP9.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.76
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine?
The IUPAC name of N-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine (CID 135233489) is N-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine.
What is the SMILES notation for N-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine?
The canonical SMILES for N-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine is C=C1CC(CCCC=CCNC)=CC(C)=C1C(=C)C(C)CCCC/C(=C\CC)CC(C)C.
What is the InChIKey of N-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine?
The InChIKey is RNAYTMPFAUFZNX-MVZUBKFKSA-N. The full InChI is InChI=1S/C31H51N/c1-9-16-29(21-24(2)3)18-14-13-17-25(4)28(7)31-26(5)22-30(23-27(31)6)19-12-10-11-15-20-32-8/h11,15-16,23-25,32H,5,7,9-10,12-14,17-22H2,1-4,6,8H3/b15-11?,29-16+.
What are the key properties of N-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine?
N-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine has a molecular weight of 437.76 g/mol, XLogP of 9.27, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[3-methyl-5-methylidene-4-[(8E)-3-methyl-8-(2-methylpropyl)undeca-1,8-dien-2-yl]cyclohexa-1,3-dien-1-yl]hex-2-en-1-amine is sourced from PubChem (CID 135233489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).