(3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine

C36H56N2 — CID 174122606

IUPAC(3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine
SMILESC=C/C(CCCCCCCCc1ccc([C@H](CCN)CCCCCCCCc2ccccc2)cc1)=N\CC
InChIInChI=1S/C36H56N2/c1-3-36(38-4-2)25-19-12-8-6-10-15-23-33-26-28-35(29-27-33)34(30-31-37)24-18-11-7-5-9-14-20-32-21-16-13-17-22-32/h3,13,16-17,21-22,26-29,34H,1,4-12,14-15,18-20,23-25,30-31,37H2,2H3/b38-36+/t34-/m0/s1
InChIKeyKYFRUFIGOITPKU-YMWYSREHSA-N
MW516.86 g/mol
LogP10.01
Rot. Bonds23

About (3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine

(3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine (PubChem CID 174122606) has the molecular formula C36H56N2 and a molecular weight of 516.86 g/mol. Its IUPAC name is (3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine.

Molecular Properties

Compound Name(3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine
PubChem CID174122606
Molecular FormulaC36H56N2
Molecular Weight516.86 g/mol
Exact Mass516.44
IUPAC Name(3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine
SMILESC=C/C(CCCCCCCCc1ccc([C@H](CCN)CCCCCCCCc2ccccc2)cc1)=N\CC
InChIInChI=1S/C36H56N2/c1-3-36(38-4-2)25-19-12-8-6-10-15-23-33-26-28-35(29-27-33)34(30-31-37)24-18-11-7-5-9-14-20-32-21-16-13-17-22-32/h3,13,16-17,21-22,26-29,34H,1,4-12,14-15,18-20,23-25,30-31,37H2,2H3/b38-36+/t34-/m0/s1
InChIKeyKYFRUFIGOITPKU-YMWYSREHSA-N
XLogP10.01
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.86
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-methyl-3-[4-(4-phenylheptyl)phenyl]penta-2,4-dien-2-amine
CID 144776232
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CID 13230987
4-(4-propylphenyl)heptan-1-amine
CID 83921500
(4-dodecan-6-ylphenyl)methanamine
CID 130348260
3,6-diphenylhexan-1-ol
CID 54360227
13-phenyltridecan-1-amine
CID 19801439
butan-1-amine;dodecylbenzene
CID 158824240
N-methyl-9-phenylnonanamide
CID 118028570
hentriacontan-13-ylbenzene
CID 91306613
icosan-10-ylbenzene
CID 54351357
15-phenylpentadecane-1,1-diol
CID 139927269
tetradec-13-en-7-ylbenzene
CID 140694824

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine?
The IUPAC name of (3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine (CID 174122606) is (3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine.
What is the SMILES notation for (3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine?
The canonical SMILES for (3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine is C=C/C(CCCCCCCCc1ccc([C@H](CCN)CCCCCCCCc2ccccc2)cc1)=N\CC.
What is the InChIKey of (3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine?
The InChIKey is KYFRUFIGOITPKU-YMWYSREHSA-N. The full InChI is InChI=1S/C36H56N2/c1-3-36(38-4-2)25-19-12-8-6-10-15-23-33-26-28-35(29-27-33)34(30-31-37)24-18-11-7-5-9-14-20-32-21-16-13-17-22-32/h3,13,16-17,21-22,26-29,34H,1,4-12,14-15,18-20,23-25,30-31,37H2,2H3/b38-36+/t34-/m0/s1.
What are the key properties of (3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine?
(3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine has a molecular weight of 516.86 g/mol, XLogP of 10.01, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(9-ethyliminoundec-10-enyl)phenyl]-11-phenylundecan-1-amine is sourced from PubChem (CID 174122606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).