(3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine

C30H44N2 — CID 138642388

IUPAC(3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine
SMILESC=C[C@H](C)[C@H](NCc1ccc(C)c(/N=C(C)/C(/C=C(/C)C(=C)C)=C/C)c1)C(=C)CC(C)C
InChIInChI=1S/C30H44N2/c1-12-22(7)30(25(10)16-20(3)4)31-19-27-15-14-23(8)29(18-27)32-26(11)28(13-2)17-24(9)21(5)6/h12-15,17-18,20,22,30-31H,1,5,10,16,19H2,2-4,6-9,11H3/b24-17-,28-13+,32-26+/t22-,30-/m0/s1
InChIKeyKSWRQDCKYMAWFQ-XODVPHLASA-N
MW432.70 g/mol
LogP8.44
Rot. Bonds12

About (3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine

(3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine (PubChem CID 138642388) has the molecular formula C30H44N2 and a molecular weight of 432.70 g/mol. Its IUPAC name is (3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine.

Molecular Properties

Compound Name(3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine
PubChem CID138642388
Molecular FormulaC30H44N2
Molecular Weight432.70 g/mol
Exact Mass432.35
IUPAC Name(3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine
SMILESC=C[C@H](C)[C@H](NCc1ccc(C)c(/N=C(C)/C(/C=C(/C)C(=C)C)=C/C)c1)C(=C)CC(C)C
InChIInChI=1S/C30H44N2/c1-12-22(7)30(25(10)16-20(3)4)31-19-27-15-14-23(8)29(18-27)32-26(11)28(13-2)17-24(9)21(5)6/h12-15,17-18,20,22,30-31H,1,5,10,16,19H2,2-4,6-9,11H3/b24-17-,28-13+,32-26+/t22-,30-/m0/s1
InChIKeyKSWRQDCKYMAWFQ-XODVPHLASA-N
XLogP8.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.70
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine?
The IUPAC name of (3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine (CID 138642388) is (3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine.
What is the SMILES notation for (3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine?
The canonical SMILES for (3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine is C=C[C@H](C)[C@H](NCc1ccc(C)c(/N=C(C)/C(/C=C(/C)C(=C)C)=C/C)c1)C(=C)CC(C)C.
What is the InChIKey of (3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine?
The InChIKey is KSWRQDCKYMAWFQ-XODVPHLASA-N. The full InChI is InChI=1S/C30H44N2/c1-12-22(7)30(25(10)16-20(3)4)31-19-27-15-14-23(8)29(18-27)32-26(11)28(13-2)17-24(9)21(5)6/h12-15,17-18,20,22,30-31H,1,5,10,16,19H2,2-4,6-9,11H3/b24-17-,28-13+,32-26+/t22-,30-/m0/s1.
What are the key properties of (3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine?
(3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine has a molecular weight of 432.70 g/mol, XLogP of 8.44, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[[3-[[(3E,4Z)-3-ethylidene-5,6-dimethylhepta-4,6-dien-2-ylidene]amino]-4-methylphenyl]methyl]-3,7-dimethyl-5-methylideneoct-1-en-4-amine is sourced from PubChem (CID 138642388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).