1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine

C27H38N2 — CID 155148848

IUPAC1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine
SMILESCC(NC(N)[C@@H]1CC=C(C2=CC=CCC2)CC1)C1=CCC(C2=CCCC=C2)CC1
InChIInChI=1S/C27H38N2/c1-20(21-12-14-24(15-13-21)22-8-4-2-5-9-22)29-27(28)26-18-16-25(17-19-26)23-10-6-3-7-11-23/h3-4,6,8-10,12,16,20,24,26-27,29H,2,5,7,11,13-15,17-19,28H2,1H3/t20?,24?,26-,27?/m1/s1
InChIKeyDYPDWDKDNFRKOC-NQDGXPRKSA-N
MW390.62 g/mol
LogP6.26
Rot. Bonds6

About 1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine

1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine (PubChem CID 155148848) has the molecular formula C27H38N2 and a molecular weight of 390.62 g/mol. Its IUPAC name is 1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine.

Molecular Properties

Compound Name1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine
PubChem CID155148848
Molecular FormulaC27H38N2
Molecular Weight390.62 g/mol
Exact Mass390.30
IUPAC Name1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine
SMILESCC(NC(N)[C@@H]1CC=C(C2=CC=CCC2)CC1)C1=CCC(C2=CCCC=C2)CC1
InChIInChI=1S/C27H38N2/c1-20(21-12-14-24(15-13-21)22-8-4-2-5-9-22)29-27(28)26-18-16-25(17-19-26)23-10-6-3-7-11-23/h3-4,6,8-10,12,16,20,24,26-27,29H,2,5,7,11,13-15,17-19,28H2,1H3/t20?,24?,26-,27?/m1/s1
InChIKeyDYPDWDKDNFRKOC-NQDGXPRKSA-N
XLogP6.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine?
The IUPAC name of 1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine (CID 155148848) is 1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine.
What is the SMILES notation for 1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine?
The canonical SMILES for 1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine is CC(NC(N)[C@@H]1CC=C(C2=CC=CCC2)CC1)C1=CCC(C2=CCCC=C2)CC1.
What is the InChIKey of 1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine?
The InChIKey is DYPDWDKDNFRKOC-NQDGXPRKSA-N. The full InChI is InChI=1S/C27H38N2/c1-20(21-12-14-24(15-13-21)22-8-4-2-5-9-22)29-27(28)26-18-16-25(17-19-26)23-10-6-3-7-11-23/h3-4,6,8-10,12,16,20,24,26-27,29H,2,5,7,11,13-15,17-19,28H2,1H3/t20?,24?,26-,27?/m1/s1.
What are the key properties of 1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine?
1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine has a molecular weight of 390.62 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4-cyclohexa-1,3-dien-1-ylcyclohex-3-en-1-yl]-N'-[1-(4-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)ethyl]methanediamine is sourced from PubChem (CID 155148848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).