N-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide

C27H40N2OS — CID 142584630

IUPACN-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide
SMILESC=CC(=C)C(=C\C(=C/C)\C(=C\C)SC(=C)C)/C=C(\C)NC(=O)C1CCC(N(C)C)CC1
InChIInChI=1S/C27H40N2OS/c1-10-20(6)24(18-22(11-2)26(12-3)31-19(4)5)17-21(7)28-27(30)23-13-15-25(16-14-23)29(8)9/h10-12,17-18,23,25H,1,4,6,13-16H2,2-3,5,7-9H3,(H,28,30)/b21-17+,22-11+,24-18-,26-12-
InChIKeyFIHXSAHKOWZRKG-UDJUGYJUSA-N
MW440.70 g/mol
LogP6.91
Rot. Bonds10

About N-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide

N-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide (PubChem CID 142584630) has the molecular formula C27H40N2OS and a molecular weight of 440.70 g/mol. Its IUPAC name is N-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide
PubChem CID142584630
Molecular FormulaC27H40N2OS
Molecular Weight440.70 g/mol
Exact Mass440.29
IUPAC NameN-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide
SMILESC=CC(=C)C(=C\C(=C/C)\C(=C\C)SC(=C)C)/C=C(\C)NC(=O)C1CCC(N(C)C)CC1
InChIInChI=1S/C27H40N2OS/c1-10-20(6)24(18-22(11-2)26(12-3)31-19(4)5)17-21(7)28-27(30)23-13-15-25(16-14-23)29(8)9/h10-12,17-18,23,25H,1,4,6,13-16H2,2-3,5,7-9H3,(H,28,30)/b21-17+,22-11+,24-18-,26-12-
InChIKeyFIHXSAHKOWZRKG-UDJUGYJUSA-N
XLogP6.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide (CID 142584630) is N-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide is C=CC(=C)C(=C\C(=C/C)\C(=C\C)SC(=C)C)/C=C(\C)NC(=O)C1CCC(N(C)C)CC1.
What is the InChIKey of N-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide?
The InChIKey is FIHXSAHKOWZRKG-UDJUGYJUSA-N. The full InChI is InChI=1S/C27H40N2OS/c1-10-20(6)24(18-22(11-2)26(12-3)31-19(4)5)17-21(7)28-27(30)23-13-15-25(16-14-23)29(8)9/h10-12,17-18,23,25H,1,4,6,13-16H2,2-3,5,7-9H3,(H,28,30)/b21-17+,22-11+,24-18-,26-12-.
What are the key properties of N-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide?
N-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide has a molecular weight of 440.70 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z,6E,7Z)-4-buta-1,3-dien-2-yl-6-ethylidene-7-prop-1-en-2-ylsulfanylnona-2,4,7-trien-2-yl]-4-(dimethylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 142584630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).