(4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine

C21H26N2 — CID 134356896

IUPAC(4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine
SMILESC/C=N/C(=C\C(=C\C(N)=C(C)C)C1=CC=CCC1)C1=CC=CC1
InChIInChI=1S/C21H26N2/c1-4-23-21(18-12-8-9-13-18)15-19(14-20(22)16(2)3)17-10-6-5-7-11-17/h4-6,8-10,12,14-15H,7,11,13,22H2,1-3H3/b19-14-,21-15-,23-4+
InChIKeyKLNRYTGYMPAQRP-PGLBYUJLSA-N
MW306.45 g/mol
LogP5.30
Rot. Bonds5

About (4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine

(4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine (PubChem CID 134356896) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is (4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine
PubChem CID134356896
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name(4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine
SMILESC/C=N/C(=C\C(=C\C(N)=C(C)C)C1=CC=CCC1)C1=CC=CC1
InChIInChI=1S/C21H26N2/c1-4-23-21(18-12-8-9-13-18)15-19(14-20(22)16(2)3)17-10-6-5-7-11-17/h4-6,8-10,12,14-15H,7,11,13,22H2,1-3H3/b19-14-,21-15-,23-4+
InChIKeyKLNRYTGYMPAQRP-PGLBYUJLSA-N
XLogP5.30
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.30
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 (4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine?
The IUPAC name of (4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine (CID 134356896) is (4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine.
What is the SMILES notation for (4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine?
The canonical SMILES for (4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine is C/C=N/C(=C\C(=C\C(N)=C(C)C)C1=CC=CCC1)C1=CC=CC1.
What is the InChIKey of (4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine?
The InChIKey is KLNRYTGYMPAQRP-PGLBYUJLSA-N. The full InChI is InChI=1S/C21H26N2/c1-4-23-21(18-12-8-9-13-18)15-19(14-20(22)16(2)3)17-10-6-5-7-11-17/h4-6,8-10,12,14-15H,7,11,13,22H2,1-3H3/b19-14-,21-15-,23-4+.
What are the key properties of (4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine?
(4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine has a molecular weight of 306.45 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-5-cyclohexa-1,3-dien-1-yl-7-cyclopenta-1,3-dien-1-yl-7-(ethylideneamino)-2-methylhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 134356896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).