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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESC=C1CC(C(C)CC/C=C/NC)=CC(C)=C1C(=C)C(C)CCS/C(=C\C)CCCC
InChIInChI=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-
InChIKeyTXWIYAQQUCKXNY-QKNJOFRMSA-N
MW427.74 g/mol
LogP8.75
Rot. Bonds14

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 CID126684748
Molecular FormulaC28H45NS
Molecular Weight427.74 g/mol
Exact Mass427.33
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
SMILESC=C1CC(C(C)CC/C=C/NC)=CC(C)=C1C(=C)C(C)CCS/C(=C\C)CCCC
InChIInChI=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-
InChIKeyTXWIYAQQUCKXNY-QKNJOFRMSA-N
XLogP8.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.74
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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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).

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