(2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine

C20H38N2 — CID 89146551

IUPAC(2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine
SMILESC/C(=C\C=C/C(C)C)C(NC[C@H](C)N)C1CCC[C@H](C)CC1
InChIInChI=1S/C20H38N2/c1-15(2)8-6-10-17(4)20(22-14-18(5)21)19-11-7-9-16(3)12-13-19/h6,8,10,15-16,18-20,22H,7,9,11-14,21H2,1-5H3/b8-6-,17-10+/t16-,18-,19?,20?/m0/s1
InChIKeyWAHLQZOVDJDXRF-RSXDXORPSA-N
MW306.54 g/mol
LogP4.67
Rot. Bonds7

About (2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine

(2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine (PubChem CID 89146551) has the molecular formula C20H38N2 and a molecular weight of 306.54 g/mol. Its IUPAC name is (2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine
PubChem CID89146551
Molecular FormulaC20H38N2
Molecular Weight306.54 g/mol
Exact Mass306.30
IUPAC Name(2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine
SMILESC/C(=C\C=C/C(C)C)C(NC[C@H](C)N)C1CCC[C@H](C)CC1
InChIInChI=1S/C20H38N2/c1-15(2)8-6-10-17(4)20(22-14-18(5)21)19-11-7-9-16(3)12-13-19/h6,8,10,15-16,18-20,22H,7,9,11-14,21H2,1-5H3/b8-6-,17-10+/t16-,18-,19?,20?/m0/s1
InChIKeyWAHLQZOVDJDXRF-RSXDXORPSA-N
XLogP4.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine (CID 89146551) is (2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine is C/C(=C\C=C/C(C)C)C(NC[C@H](C)N)C1CCC[C@H](C)CC1.
What is the InChIKey of (2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine?
The InChIKey is WAHLQZOVDJDXRF-RSXDXORPSA-N. The full InChI is InChI=1S/C20H38N2/c1-15(2)8-6-10-17(4)20(22-14-18(5)21)19-11-7-9-16(3)12-13-19/h6,8,10,15-16,18-20,22H,7,9,11-14,21H2,1-5H3/b8-6-,17-10+/t16-,18-,19?,20?/m0/s1.
What are the key properties of (2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine?
(2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine has a molecular weight of 306.54 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(2E,4Z)-2,6-dimethyl-1-[(4S)-4-methylcycloheptyl]hepta-2,4-dienyl]propane-1,2-diamine is sourced from PubChem (CID 89146551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).