2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine

C21H32N2 — CID 138646565

IUPAC2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine
SMILESC=C(C)/C=C(CC)\C(=C/C)CC1=CC(C)=C(/N=C/C)C(C)C1N
InChIInChI=1S/C21H32N2/c1-8-17(11-14(4)5)18(9-2)13-19-12-15(6)21(23-10-3)16(7)20(19)22/h9-12,16,20H,4,8,13,22H2,1-3,5-7H3/b17-11-,18-9-,23-10+
InChIKeyCPVIVNPRECQQMU-ABFQDDTCSA-N
MW312.50 g/mol
LogP5.50
Rot. Bonds6

About 2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine

2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine (PubChem CID 138646565) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine
PubChem CID138646565
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine
SMILESC=C(C)/C=C(CC)\C(=C/C)CC1=CC(C)=C(/N=C/C)C(C)C1N
InChIInChI=1S/C21H32N2/c1-8-17(11-14(4)5)18(9-2)13-19-12-15(6)21(23-10-3)16(7)20(19)22/h9-12,16,20H,4,8,13,22H2,1-3,5-7H3/b17-11-,18-9-,23-10+
InChIKeyCPVIVNPRECQQMU-ABFQDDTCSA-N
XLogP5.50
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine (CID 138646565) is 2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine is C=C(C)/C=C(CC)\C(=C/C)CC1=CC(C)=C(/N=C/C)C(C)C1N.
What is the InChIKey of 2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine?
The InChIKey is CPVIVNPRECQQMU-ABFQDDTCSA-N. The full InChI is InChI=1S/C21H32N2/c1-8-17(11-14(4)5)18(9-2)13-19-12-15(6)21(23-10-3)16(7)20(19)22/h9-12,16,20H,4,8,13,22H2,1-3,5-7H3/b17-11-,18-9-,23-10+.
What are the key properties of 2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine?
2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine has a molecular weight of 312.50 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,3Z)-3-ethyl-2-ethylidene-5-methylhexa-3,5-dienyl]-5-(ethylideneamino)-4,6-dimethylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 138646565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).