N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine

C27H37N — CID 88754118

IUPACN-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCNCc1ccccc1
InChIInChI=1S/C27H37N/c1-22(16-17-26-24(3)13-10-19-27(26,4)5)11-9-12-23(2)18-20-28-21-25-14-7-6-8-15-25/h6-9,11-12,14-18,28H,10,13,19-21H2,1-5H3
InChIKeyWMOACJSWTQPLQS-UHFFFAOYSA-N
MW375.60 g/mol
LogP7.31
Rot. Bonds8

About N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine

N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine (PubChem CID 88754118) has the molecular formula C27H37N and a molecular weight of 375.60 g/mol. Its IUPAC name is N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine.

Molecular Properties

Compound NameN-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
PubChem CID88754118
Molecular FormulaC27H37N
Molecular Weight375.60 g/mol
Exact Mass375.29
IUPAC NameN-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
SMILESCC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCNCc1ccccc1
InChIInChI=1S/C27H37N/c1-22(16-17-26-24(3)13-10-19-27(26,4)5)11-9-12-23(2)18-20-28-21-25-14-7-6-8-15-25/h6-9,11-12,14-18,28H,10,13,19-21H2,1-5H3
InChIKeyWMOACJSWTQPLQS-UHFFFAOYSA-N
XLogP7.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl]amino]-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-2,4,6,8,10-pentaen-2-ol
CID 87281205
[(2Z,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]benzene
CID 140698386
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
(2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87602528
(2S)-2-[[(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-3-phenylpropanoic acid
CID 90477858
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 162052788
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
acetic acid;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal
CID 173003609
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;propane
CID 177352774

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
The IUPAC name of N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine (CID 88754118) is N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine.
What is the SMILES notation for N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
The canonical SMILES for N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCNCc1ccccc1.
What is the InChIKey of N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
The InChIKey is WMOACJSWTQPLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N/c1-22(16-17-26-24(3)13-10-19-27(26,4)5)11-9-12-23(2)18-20-28-21-25-14-7-6-8-15-25/h6-9,11-12,14-18,28H,10,13,19-21H2,1-5H3.
What are the key properties of N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine?
N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine has a molecular weight of 375.60 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine is sourced from PubChem (CID 88754118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).