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

C40H75NS — CID 59116885

IUPAC2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine
SMILESCCC/C=C/NC1=C(CCCCCCCCCC)C(CCCCCCCCC)=C(SC(C)C)C1CCCCCCCC
InChIInChI=1S/C40H75NS/c1-7-11-15-18-21-23-25-27-31-36-37(32-28-26-22-19-16-12-8-2)40(42-35(5)6)38(33-29-24-20-17-13-9-3)39(36)41-34-30-14-10-4/h30,34-35,38,41H,7-29,31-33H2,1-6H3/b34-30+
InChIKeyFTCDPMRQQRLGCZ-VBMGMRCRSA-N
MW602.11 g/mol
LogP14.59
Rot. Bonds30

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

2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine (PubChem CID 59116885) has the molecular formula C40H75NS and a molecular weight of 602.11 g/mol. Its IUPAC name is 2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine.

Molecular Properties

Compound Name2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine
PubChem CID59116885
Molecular FormulaC40H75NS
Molecular Weight602.11 g/mol
Exact Mass601.56
IUPAC Name2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine
SMILESCCC/C=C/NC1=C(CCCCCCCCCC)C(CCCCCCCCC)=C(SC(C)C)C1CCCCCCCC
InChIInChI=1S/C40H75NS/c1-7-11-15-18-21-23-25-27-31-36-37(32-28-26-22-19-16-12-8-2)40(42-35(5)6)38(33-29-24-20-17-13-9-3)39(36)41-34-30-14-10-4/h30,34-35,38,41H,7-29,31-33H2,1-6H3/b34-30+
InChIKeyFTCDPMRQQRLGCZ-VBMGMRCRSA-N
XLogP14.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.11
LogP ≤ 514.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-decyl-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

3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine
CID 59116855
2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine
CID 59116884
(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
(1E,6E,8E)-N-but-1-en-2-yl-12-(6-butyl-4H-thiopyran-2-yl)-5,8,9,11-tetramethyl-10-methylidene-6-prop-2-enyltrideca-1,6,8-trien-1-amine
CID 135233141
(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
2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine
CID 143366710
N-[1-(7a-methyl-5-propyl-7H-1-benzothiophen-3-yl)ethenyl]octadecan-1-amine
CID 143884079
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
(3Z,6E,8Z)-N,5-dimethyldeca-1,3,6,8-tetraen-4-amine;(E)-3,7-dimethyldec-4-ene;ethane;ethyl-dimethyl-(3-methylbutyl)-lambda4-sulfane;3-methylhexane
CID 153371626

Frequently Asked Questions

What is the IUPAC name of 2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine?
The IUPAC name of 2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine (CID 59116885) is 2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine.
What is the SMILES notation for 2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine?
The canonical SMILES for 2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine is CCC/C=C/NC1=C(CCCCCCCCCC)C(CCCCCCCCC)=C(SC(C)C)C1CCCCCCCC.
What is the InChIKey of 2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine?
The InChIKey is FTCDPMRQQRLGCZ-VBMGMRCRSA-N. The full InChI is InChI=1S/C40H75NS/c1-7-11-15-18-21-23-25-27-31-36-37(32-28-26-22-19-16-12-8-2)40(42-35(5)6)38(33-29-24-20-17-13-9-3)39(36)41-34-30-14-10-4/h30,34-35,38,41H,7-29,31-33H2,1-6H3/b34-30+.
What are the key properties of 2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine?
2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine has a molecular weight of 602.11 g/mol, XLogP of 14.59, 30 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-3-nonyl-5-octyl-N-[(E)-pent-1-enyl]-4-propan-2-ylsulfanylcyclopenta-1,3-dien-1-amine is sourced from PubChem (CID 59116885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).