(E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine

C28H45NS — CID 126684748

About (E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine

(E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine (PubChem CID 126684748) has the molecular formula C28H45NS and a molecular weight of 427.74 g/mol. Its IUPAC name is (E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine.

Molecular Properties

• Compound Name: (E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine
• PubChem CID: 126684748
• Molecular Formula: C28H45NS
• Molecular Weight: 427.74 g/mol
• Exact Mass: 427.33
• IUPAC Name: (E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine
• SMILES: C=C1CC(C(C)CC/C=C/NC)=CC(C)=C1C(=C)C(C)CCS/C(=C\C)CCCC
• InChI: InChI=1S/C28H45NS/c1-9-11-15-27(10-2)30-18-16-21(3)25(7)28-23(5)19-26(20-24(28)6)22(4)14-12-13-17-29-8/h10,13,17,20-22,29H,5,7,9,11-12,14-16,18-19H2,1-4,6,8H3/b17-13+,27-10-
• InChIKey: TXWIYAQQUCKXNY-QKNJOFRMSA-N
• XLogP: 8.75
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.74
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine?

The IUPAC name of (E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine (CID 126684748) is (E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine.

What is the SMILES notation for (E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine?

The canonical SMILES for (E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine is C=C1CC(C(C)CC/C=C/NC)=CC(C)=C1C(=C)C(C)CCS/C(=C\C)CCCC.

What is the InChIKey of (E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine?

The InChIKey is TXWIYAQQUCKXNY-QKNJOFRMSA-N. The full InChI is InChI=1S/C28H45NS/c1-9-11-15-27(10-2)30-18-16-21(3)25(7)28-23(5)19-26(20-24(28)6)22(4)14-12-13-17-29-8/h10,13,17,20-22,29H,5,7,9,11-12,14-16,18-19H2,1-4,6,8H3/b17-13+,27-10-.

What are the key properties of (E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine?

(E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine has a molecular weight of 427.74 g/mol, XLogP of 8.75, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[4-[5-[(Z)-hept-2-en-3-yl]sulfanyl-3-methylpent-1-en-2-yl]-3-methyl-5-methylidenecyclohexa-1,3-dien-1-yl]-N-methylhex-1-en-1-amine is sourced from PubChem (CID 126684748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).