2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine

C38H64N2 — CID 123628865

IUPAC2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine
SMILESCC(C)=CC(CC(C)C1=CC(CC(C)CNC(C=C(C)C)CC(C)C2=CCC(C)C=C2)C(C)C=C1)NCC(C)C
InChIInChI=1S/C38H64N2/c1-26(2)18-37(39-24-28(5)6)22-33(11)35-17-14-31(9)36(23-35)20-30(8)25-40-38(19-27(3)4)21-32(10)34-15-12-29(7)13-16-34/h12,14-19,23,28-33,36-40H,13,20-22,24-25H2,1-11H3
InChIKeyWPQXKUGYEVUGSS-UHFFFAOYSA-N
MW548.94 g/mol
LogP9.84
Rot. Bonds16

About 2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine

2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine (PubChem CID 123628865) has the molecular formula C38H64N2 and a molecular weight of 548.94 g/mol. Its IUPAC name is 2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine.

Molecular Properties

Compound Name2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine
PubChem CID123628865
Molecular FormulaC38H64N2
Molecular Weight548.94 g/mol
Exact Mass548.51
IUPAC Name2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine
SMILESCC(C)=CC(CC(C)C1=CC(CC(C)CNC(C=C(C)C)CC(C)C2=CCC(C)C=C2)C(C)C=C1)NCC(C)C
InChIInChI=1S/C38H64N2/c1-26(2)18-37(39-24-28(5)6)22-33(11)35-17-14-31(9)36(23-35)20-30(8)25-40-38(19-27(3)4)21-32(10)34-15-12-29(7)13-16-34/h12,14-19,23,28-33,36-40H,13,20-22,24-25H2,1-11H3
InChIKeyWPQXKUGYEVUGSS-UHFFFAOYSA-N
XLogP9.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.94
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine with MolForge

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Related Compounds

N-[(E)-3-(5-fluoro-6-prop-1-en-2-ylcyclohexa-2,4-dien-1-yl)prop-2-enyl]pentan-1-amine
CID 126583499
(3S,5S,7Z,9E)-1-N-ethyl-9-fluoro-5-methyl-6-methylidene-3-N-propan-2-ylundeca-7,9-diene-1,3-diamine
CID 169644117
1-[4-[3-ethenyl-4-ethyl-2-[(E)-2-fluoroethenyl]-2,3-dihydro-1H-pyrrol-5-yl]cyclohexa-2,4-dien-1-yl]-N-methylmethanamine
CID 174319044
N,N-dimethyl-2-[5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3a,7a-dihydro-1H-indol-3-yl]ethanamine
CID 18335842
N'-[3-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]propyl]propane-1,3-diamine
CID 21396654
N'-[3-[2,8-bis(4-methylcyclohex-3-en-1-yl)nonan-5-ylamino]propyl]propane-1,3-diamine
CID 21396655
(10Z)-8-azatricyclo[10.4.0.02,7]hexadeca-3,5,10,13,15-pentaene
CID 22397616
2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
CID 50940470
(6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
CID 50940473
N-methyl-1,4,4a,8a-tetrahydronaphthalen-1-amine
CID 53716530
8-Azatricyclo[10.4.0.02,7]hexadeca-3,5,10,13,15-pentaene
CID 53977494
6-Methyl-1,2,3,4,4a,8a-hexahydroquinoline
CID 59639387

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine?
The IUPAC name of 2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine (CID 123628865) is 2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine.
What is the SMILES notation for 2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine?
The canonical SMILES for 2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine is CC(C)=CC(CC(C)C1=CC(CC(C)CNC(C=C(C)C)CC(C)C2=CCC(C)C=C2)C(C)C=C1)NCC(C)C.
What is the InChIKey of 2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine?
The InChIKey is WPQXKUGYEVUGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N2/c1-26(2)18-37(39-24-28(5)6)22-33(11)35-17-14-31(9)36(23-35)20-30(8)25-40-38(19-27(3)4)21-32(10)34-15-12-29(7)13-16-34/h12,14-19,23,28-33,36-40H,13,20-22,24-25H2,1-11H3.
What are the key properties of 2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine?
2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine has a molecular weight of 548.94 g/mol, XLogP of 9.84, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-[2-methyl-3-[6-methyl-3-[6-methyl-4-(2-methylpropylamino)hept-5-en-2-yl]cyclohexa-2,4-dien-1-yl]propyl]hept-2-en-4-amine is sourced from PubChem (CID 123628865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).