(1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine

C34H53NS — CID 135233141

IUPAC(1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine
SMILESC=CC/C(=C\C(C)=C(/C)C(=C)C(C)C(C)C1=CCC=C(CCCC)S1)C(C)CC/C=C/NC(=C)CC
InChIInChI=1S/C34H53NS/c1-11-14-20-33-21-17-22-34(36-33)31(10)30(9)29(8)28(7)26(5)24-32(18-12-2)25(4)19-15-16-23-35-27(6)13-3/h12,16,21-25,30-31,35H,2,6,8,11,13-15,17-20H2,1,3-5,7,9-10H3/b23-16+,28-26+,32-24+
InChIKeyURGBMPLRQGIMPB-CIHZGEPRSA-N
MW507.87 g/mol
LogP11.19
Rot. Bonds17

About (1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine

(1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine (PubChem CID 135233141) has the molecular formula C34H53NS and a molecular weight of 507.87 g/mol. Its IUPAC name is (1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine.

Molecular Properties

Compound Name(1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine
PubChem CID135233141
Molecular FormulaC34H53NS
Molecular Weight507.87 g/mol
Exact Mass507.39
IUPAC Name(1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine
SMILESC=CC/C(=C\C(C)=C(/C)C(=C)C(C)C(C)C1=CCC=C(CCCC)S1)C(C)CC/C=C/NC(=C)CC
InChIInChI=1S/C34H53NS/c1-11-14-20-33-21-17-22-34(36-33)31(10)30(9)29(8)28(7)26(5)24-32(18-12-2)25(4)19-15-16-23-35-27(6)13-3/h12,16,21-25,30-31,35H,2,6,8,11,13-15,17-20H2,1,3-5,7,9-10H3/b23-16+,28-26+,32-24+
InChIKeyURGBMPLRQGIMPB-CIHZGEPRSA-N
XLogP11.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.87
LogP ≤ 511.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine?
The IUPAC name of (1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine (CID 135233141) is (1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine.
What is the SMILES notation for (1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine?
The canonical SMILES for (1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine is C=CC/C(=C\C(C)=C(/C)C(=C)C(C)C(C)C1=CCC=C(CCCC)S1)C(C)CC/C=C/NC(=C)CC.
What is the InChIKey of (1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine?
The InChIKey is URGBMPLRQGIMPB-CIHZGEPRSA-N. The full InChI is InChI=1S/C34H53NS/c1-11-14-20-33-21-17-22-34(36-33)31(10)30(9)29(8)28(7)26(5)24-32(18-12-2)25(4)19-15-16-23-35-27(6)13-3/h12,16,21-25,30-31,35H,2,6,8,11,13-15,17-20H2,1,3-5,7,9-10H3/b23-16+,28-26+,32-24+.
What are the key properties of (1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine?
(1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine has a molecular weight of 507.87 g/mol, XLogP of 11.19, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine is sourced from PubChem (CID 135233141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).