4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine

C34H65NS — CID 139418255

IUPAC4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine
SMILESC=C(C)C1(C)CC(C(CC)CCCCCC)CC1C(C)C(C)NC(CC)C(C)C(CC)C1CCCS1
InChIInChI=1S/C34H65NS/c1-11-15-16-17-19-28(12-2)29-22-31(34(10,23-29)24(5)6)25(7)27(9)35-32(14-4)26(8)30(13-3)33-20-18-21-36-33/h25-33,35H,5,11-23H2,1-4,6-10H3
InChIKeyQIMOWQICSMEMRJ-UHFFFAOYSA-N
MW519.97 g/mol
LogP10.54
Rot. Bonds17

About 4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine

4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine (PubChem CID 139418255) has the molecular formula C34H65NS and a molecular weight of 519.97 g/mol. Its IUPAC name is 4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine.

Molecular Properties

Compound Name4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine
PubChem CID139418255
Molecular FormulaC34H65NS
Molecular Weight519.97 g/mol
Exact Mass519.48
IUPAC Name4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine
SMILESC=C(C)C1(C)CC(C(CC)CCCCCC)CC1C(C)C(C)NC(CC)C(C)C(CC)C1CCCS1
InChIInChI=1S/C34H65NS/c1-11-15-16-17-19-28(12-2)29-22-31(34(10,23-29)24(5)6)25(7)27(9)35-32(14-4)26(8)30(13-3)33-20-18-21-36-33/h25-33,35H,5,11-23H2,1-4,6-10H3
InChIKeyQIMOWQICSMEMRJ-UHFFFAOYSA-N
XLogP10.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.97
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine?
The IUPAC name of 4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine (CID 139418255) is 4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine.
What is the SMILES notation for 4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine?
The canonical SMILES for 4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine is C=C(C)C1(C)CC(C(CC)CCCCCC)CC1C(C)C(C)NC(CC)C(C)C(CC)C1CCCS1.
What is the InChIKey of 4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine?
The InChIKey is QIMOWQICSMEMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65NS/c1-11-15-16-17-19-28(12-2)29-22-31(34(10,23-29)24(5)6)25(7)27(9)35-32(14-4)26(8)30(13-3)33-20-18-21-36-33/h25-33,35H,5,11-23H2,1-4,6-10H3.
What are the key properties of 4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine?
4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine has a molecular weight of 519.97 g/mol, XLogP of 10.54, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(2-methyl-4-nonan-3-yl-2-prop-1-en-2-ylcyclopentyl)butan-2-yl]-5-(thiolan-2-yl)heptan-3-amine is sourced from PubChem (CID 139418255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).