6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile

C20H27N3 — CID 146280263

IUPAC6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile
SMILESCCC[C@@H](/C=C\C=C(/C)C#N)N(C)C1C(C#N)=CC=CC1(C)C
InChIInChI=1S/C20H27N3/c1-6-9-18(12-7-10-16(2)14-21)23(5)19-17(15-22)11-8-13-20(19,3)4/h7-8,10-13,18-19H,6,9H2,1-5H3/b12-7-,16-10+/t18-,19?/m0/s1
InChIKeyCTVDEVGBPYYKBA-WQHFBCJQSA-N
MW309.46 g/mol
LogP4.53
Rot. Bonds6

About 6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile

6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile (PubChem CID 146280263) has the molecular formula C20H27N3 and a molecular weight of 309.46 g/mol. Its IUPAC name is 6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile
PubChem CID146280263
Molecular FormulaC20H27N3
Molecular Weight309.46 g/mol
Exact Mass309.22
IUPAC Name6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile
SMILESCCC[C@@H](/C=C\C=C(/C)C#N)N(C)C1C(C#N)=CC=CC1(C)C
InChIInChI=1S/C20H27N3/c1-6-9-18(12-7-10-16(2)14-21)23(5)19-17(15-22)11-8-13-20(19,3)4/h7-8,10-13,18-19H,6,9H2,1-5H3/b12-7-,16-10+/t18-,19?/m0/s1
InChIKeyCTVDEVGBPYYKBA-WQHFBCJQSA-N
XLogP4.53
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile (CID 146280263) is 6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile is CCC[C@@H](/C=C\C=C(/C)C#N)N(C)C1C(C#N)=CC=CC1(C)C.
What is the InChIKey of 6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is CTVDEVGBPYYKBA-WQHFBCJQSA-N. The full InChI is InChI=1S/C20H27N3/c1-6-9-18(12-7-10-16(2)14-21)23(5)19-17(15-22)11-8-13-20(19,3)4/h7-8,10-13,18-19H,6,9H2,1-5H3/b12-7-,16-10+/t18-,19?/m0/s1.
What are the key properties of 6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile?
6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 309.46 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4S,5Z,7E)-8-cyanonona-5,7-dien-4-yl]-methylamino]-5,5-dimethylcyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 146280263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).