(4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine

C30H49N3 — CID 118616738

IUPAC(4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine
SMILESC[C@@H]1CC(N[C@H]2C=C[C@@H](C(C)(C)C)CC2)=C(N(/C=C/N)C2C=CC(C(C)(C)C)=CC2)C[C@@H]1C
InChIInChI=1S/C30H49N3/c1-21-19-27(32-25-13-9-23(10-14-25)29(3,4)5)28(20-22(21)2)33(18-17-31)26-15-11-24(12-16-26)30(6,7)8/h9,11-13,15,17-18,21-23,25-26,32H,10,14,16,19-20,31H2,1-8H3/b18-17+/t21-,22+,23-,25+,26?/m1/s1
InChIKeyOPNSYFDALATCEP-IVOWPERBSA-N
MW451.74 g/mol
LogP7.27
Rot. Bonds5

About (4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine

(4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine (PubChem CID 118616738) has the molecular formula C30H49N3 and a molecular weight of 451.74 g/mol. Its IUPAC name is (4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine.

Molecular Properties

Compound Name(4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine
PubChem CID118616738
Molecular FormulaC30H49N3
Molecular Weight451.74 g/mol
Exact Mass451.39
IUPAC Name(4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine
SMILESC[C@@H]1CC(N[C@H]2C=C[C@@H](C(C)(C)C)CC2)=C(N(/C=C/N)C2C=CC(C(C)(C)C)=CC2)C[C@@H]1C
InChIInChI=1S/C30H49N3/c1-21-19-27(32-25-13-9-23(10-14-25)29(3,4)5)28(20-22(21)2)33(18-17-31)26-15-11-24(12-16-26)30(6,7)8/h9,11-13,15,17-18,21-23,25-26,32H,10,14,16,19-20,31H2,1-8H3/b18-17+/t21-,22+,23-,25+,26?/m1/s1
InChIKeyOPNSYFDALATCEP-IVOWPERBSA-N
XLogP7.27
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.74
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine?
The IUPAC name of (4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine (CID 118616738) is (4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine.
What is the SMILES notation for (4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine?
The canonical SMILES for (4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine is C[C@@H]1CC(N[C@H]2C=C[C@@H](C(C)(C)C)CC2)=C(N(/C=C/N)C2C=CC(C(C)(C)C)=CC2)C[C@@H]1C.
What is the InChIKey of (4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine?
The InChIKey is OPNSYFDALATCEP-IVOWPERBSA-N. The full InChI is InChI=1S/C30H49N3/c1-21-19-27(32-25-13-9-23(10-14-25)29(3,4)5)28(20-22(21)2)33(18-17-31)26-15-11-24(12-16-26)30(6,7)8/h9,11-13,15,17-18,21-23,25-26,32H,10,14,16,19-20,31H2,1-8H3/b18-17+/t21-,22+,23-,25+,26?/m1/s1.
What are the key properties of (4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine?
(4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine has a molecular weight of 451.74 g/mol, XLogP of 7.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-N-[(E)-2-aminoethenyl]-2-N-(4-tert-butylcyclohexa-2,4-dien-1-yl)-1-N-[(1R,4S)-4-tert-butylcyclohex-2-en-1-yl]-4,5-dimethylcyclohexene-1,2-diamine is sourced from PubChem (CID 118616738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).