3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine

C30H54NS- — CID 59116855

IUPAC3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine
SMILESC[CH-]C/C=C/NC1=CC(CCCCCCCCC)=C(SC(C)C)C1CCCCCCCC
InChIInChI=1S/C30H54NS/c1-6-9-12-14-16-17-19-22-27-25-29(31-24-21-11-8-3)28(30(27)32-26(4)5)23-20-18-15-13-10-7-2/h8,21,24-26,28,31H,6-7,9-20,22-23H2,1-5H3/q-1/b24-21+
InChIKeyPSDATOIFLSOFNA-DARPEHSRSA-N
MW460.84 g/mol
LogP10.50
Rot. Bonds21

About 3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine

3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine (PubChem CID 59116855) has the molecular formula C30H54NS- and a molecular weight of 460.84 g/mol. Its IUPAC name is 3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine.

Molecular Properties

Compound Name3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine
PubChem CID59116855
Molecular FormulaC30H54NS-
Molecular Weight460.84 g/mol
Exact Mass460.40
IUPAC Name3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine
SMILESC[CH-]C/C=C/NC1=CC(CCCCCCCCC)=C(SC(C)C)C1CCCCCCCC
InChIInChI=1S/C30H54NS/c1-6-9-12-14-16-17-19-22-27-25-29(31-24-21-11-8-3)28(30(27)32-26(4)5)23-20-18-15-13-10-7-2/h8,21,24-26,28,31H,6-7,9-20,22-23H2,1-5H3/q-1/b24-21+
InChIKeyPSDATOIFLSOFNA-DARPEHSRSA-N
XLogP10.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine
CID 59116884
4,9-dimethyl-4,4a,5,6,7,7b,8,9,11a,12c-decahydro-3H-[1]benzothiolo[3,2-c]carbazole
CID 71234797
(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
5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine
CID 134568497
8-[[(4Z,8Z)-5,8-diethyl-2-methyl-2,3,6,7-tetrahydro-1H-azonin-3-yl]sulfanyl]-3-methyltetradecan-5-amine
CID 141770757
(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
1-[3-[(3E,5E)-3-[(Z)-prop-1-enyl]hepta-1,3,5-trien-2-yl]cyclohexa-2,4-dien-1-yl]-N-(thian-3-ylmethyl)ethenamine
CID 144253764
5-methyl-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
CID 146358934
N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hexa-1,5-dien-2-amine
CID 146358976
3-[[ethyl(dimethyl)-lambda4-sulfanyl]methyl]-N-[(2E)-2-ethylpenta-2,4-dienyl]-7-methyl-5-methylideneoct-7-en-1-amine
CID 146516801
N-(4-ethylhexan-2-yl)-5-methyl-3,4,5,6,9,10-hexahydro-2H-1-benzothiocin-8-amine
CID 146519572
1-[4-(5-hexylsulfanyl-2-methylpentyl)cyclohepta-1,3,5-trien-1-yl]-N-methylbutan-2-amine
CID 155000940

Frequently Asked Questions

What is the IUPAC name of 3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine?
The IUPAC name of 3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine (CID 59116855) is 3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine.
What is the SMILES notation for 3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine?
The canonical SMILES for 3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine is C[CH-]C/C=C/NC1=CC(CCCCCCCCC)=C(SC(C)C)C1CCCCCCCC.
What is the InChIKey of 3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine?
The InChIKey is PSDATOIFLSOFNA-DARPEHSRSA-N. The full InChI is InChI=1S/C30H54NS/c1-6-9-12-14-16-17-19-22-27-25-29(31-24-21-11-8-3)28(30(27)32-26(4)5)23-20-18-15-13-10-7-2/h8,21,24-26,28,31H,6-7,9-20,22-23H2,1-5H3/q-1/b24-21+.
What are the key properties of 3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine?
3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine has a molecular weight of 460.84 g/mol, XLogP of 10.50, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine is sourced from PubChem (CID 59116855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).