(6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine

C21H27N — CID 134204551

IUPAC(6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine
SMILESC=C1C(C2=CC(C)=CC2)=CC[C@@H](/C(C)=C/C(C)=C\C)/C1=N/C
InChIInChI=1S/C21H27N/c1-7-14(2)12-16(4)19-10-11-20(17(5)21(19)22-6)18-9-8-15(3)13-18/h7-8,11-13,19H,5,9-10H2,1-4,6H3/b14-7-,16-12+,22-21+/t19-/m0/s1
InChIKeyHPZSQITXXXBJKJ-WELCUZNMSA-N
MW293.45 g/mol
LogP5.75
Rot. Bonds3

About (6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine

(6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine (PubChem CID 134204551) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is (6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine.

Molecular Properties

Compound Name(6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine
PubChem CID134204551
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC Name(6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine
SMILESC=C1C(C2=CC(C)=CC2)=CC[C@@H](/C(C)=C/C(C)=C\C)/C1=N/C
InChIInChI=1S/C21H27N/c1-7-14(2)12-16(4)19-10-11-20(17(5)21(19)22-6)18-9-8-15(3)13-18/h7-8,11-13,19H,5,9-10H2,1-4,6H3/b14-7-,16-12+,22-21+/t19-/m0/s1
InChIKeyHPZSQITXXXBJKJ-WELCUZNMSA-N
XLogP5.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine?
The IUPAC name of (6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine (CID 134204551) is (6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine.
What is the SMILES notation for (6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine?
The canonical SMILES for (6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine is C=C1C(C2=CC(C)=CC2)=CC[C@@H](/C(C)=C/C(C)=C\C)/C1=N/C.
What is the InChIKey of (6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine?
The InChIKey is HPZSQITXXXBJKJ-WELCUZNMSA-N. The full InChI is InChI=1S/C21H27N/c1-7-14(2)12-16(4)19-10-11-20(17(5)21(19)22-6)18-9-8-15(3)13-18/h7-8,11-13,19H,5,9-10H2,1-4,6H3/b14-7-,16-12+,22-21+/t19-/m0/s1.
What are the key properties of (6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine?
(6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine has a molecular weight of 293.45 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-methyl-3-(3-methylcyclopenta-1,3-dien-1-yl)-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]-2-methylidenecyclohex-3-en-1-imine is sourced from PubChem (CID 134204551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).