N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine

C28H45NS — CID 130346545

IUPACN-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine
SMILESC=C(C1=C(SC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C=CCC1)N(C)CCCC
InChIInChI=1S/C28H45NS/c1-8-9-21-29(7)26(6)27-18-10-11-19-28(27)30-22-20-25(5)17-13-16-24(4)15-12-14-23(2)3/h11,14,16,19-20H,6,8-10,12-13,15,17-18,21-22H2,1-5,7H3/b24-16+,25-20+
InChIKeyDVKKAWWGASNOTD-QEVFCSAESA-N
MW427.74 g/mol
LogP8.99
Rot. Bonds14

About N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine

N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine (PubChem CID 130346545) has the molecular formula C28H45NS and a molecular weight of 427.74 g/mol. Its IUPAC name is N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine
PubChem CID130346545
Molecular FormulaC28H45NS
Molecular Weight427.74 g/mol
Exact Mass427.33
IUPAC NameN-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine
SMILESC=C(C1=C(SC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C=CCC1)N(C)CCCC
InChIInChI=1S/C28H45NS/c1-8-9-21-29(7)26(6)27-18-10-11-19-28(27)30-22-20-25(5)17-13-16-24(4)15-12-14-23(2)3/h11,14,16,19-20H,6,8-10,12-13,15,17-18,21-22H2,1-5,7H3/b24-16+,25-20+
InChIKeyDVKKAWWGASNOTD-QEVFCSAESA-N
XLogP8.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.74
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine?
The IUPAC name of N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine (CID 130346545) is N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine.
What is the SMILES notation for N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine?
The canonical SMILES for N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine is C=C(C1=C(SC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C=CCC1)N(C)CCCC.
What is the InChIKey of N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine?
The InChIKey is DVKKAWWGASNOTD-QEVFCSAESA-N. The full InChI is InChI=1S/C28H45NS/c1-8-9-21-29(7)26(6)27-18-10-11-19-28(27)30-22-20-25(5)17-13-16-24(4)15-12-14-23(2)3/h11,14,16,19-20H,6,8-10,12-13,15,17-18,21-22H2,1-5,7H3/b24-16+,25-20+.
What are the key properties of N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine?
N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine has a molecular weight of 427.74 g/mol, XLogP of 8.99, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine is sourced from PubChem (CID 130346545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).