(10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine

C31H54N2S — CID 143021654

About (10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine

(10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine (PubChem CID 143021654) has the molecular formula C31H54N2S and a molecular weight of 486.85 g/mol. Its IUPAC name is (10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine.

Molecular Properties

• Compound Name: (10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine
• PubChem CID: 143021654
• Molecular Formula: C31H54N2S
• Molecular Weight: 486.85 g/mol
• Exact Mass: 486.40
• IUPAC Name: (10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine
• SMILES: C=CCC(C/C=C(/C)CCCC(C)C(C)C(C)C(=C)C(C)(C)NCC)/C(C)=C/C1=CSC(C)N1
• InChI: InChI=1S/C31H54N2S/c1-12-15-29(24(5)20-30-21-34-28(9)33-30)19-18-22(3)16-14-17-23(4)25(6)26(7)27(8)31(10,11)32-13-2/h12,18,20-21,23,25-26,28-29,32-33H,1,8,13-17,19H2,2-7,9-11H3/b22-18-,24-20+
• InChIKey: KAQZFKIBLQUYBW-RTCHKDDQSA-N
• XLogP: 9.01
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.85
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine?

The IUPAC name of (10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine (CID 143021654) is (10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine.

What is the SMILES notation for (10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine?

The canonical SMILES for (10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine is C=CCC(C/C=C(/C)CCCC(C)C(C)C(C)C(=C)C(C)(C)NCC)/C(C)=C/C1=CSC(C)N1.

What is the InChIKey of (10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine?

The InChIKey is KAQZFKIBLQUYBW-RTCHKDDQSA-N. The full InChI is InChI=1S/C31H54N2S/c1-12-15-29(24(5)20-30-21-34-28(9)33-30)19-18-22(3)16-14-17-23(4)25(6)26(7)27(8)31(10,11)32-13-2/h12,18,20-21,23,25-26,28-29,32-33H,1,8,13-17,19H2,2-7,9-11H3/b22-18-,24-20+.

What are the key properties of (10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine?

(10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine has a molecular weight of 486.85 g/mol, XLogP of 9.01, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z)-N-ethyl-2,4,5,6,10-pentamethyl-13-[(E)-1-(2-methyl-2,3-dihydro-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-methylidenehexadeca-10,15-dien-2-amine is sourced from PubChem (CID 143021654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).