hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium

C31H53N2O2S+ — CID 171341490

IUPAChexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H53N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-33(2,3)27-20-25-32-36(34,35)31-24-23-29-21-17-18-22-30(29)28-31/h17-18,21-24,28,32H,4-16,19-20,25-27H2,1-3H3/q+1
InChIKeyCWARAGRMNFNNJU-UHFFFAOYSA-N
MW517.84 g/mol
LogP8.07
Rot. Bonds21

About hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium

hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium (PubChem CID 171341490) has the molecular formula C31H53N2O2S+ and a molecular weight of 517.84 g/mol. Its IUPAC name is hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium.

Molecular Properties

Compound Namehexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium
PubChem CID171341490
Molecular FormulaC31H53N2O2S+
Molecular Weight517.84 g/mol
Exact Mass517.38
IUPAC Namehexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C31H53N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-33(2,3)27-20-25-32-36(34,35)31-24-23-29-21-17-18-22-30(29)28-31/h17-18,21-24,28,32H,4-16,19-20,25-27H2,1-3H3/q+1
InChIKeyCWARAGRMNFNNJU-UHFFFAOYSA-N
XLogP8.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.84
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-nonylnaphthalene-2-sulfonamide
CID 19681387
N-[3-(ethylsulfonylamino)propyl]naphthalene-2-sulfonamide
CID 49459732
N-[2-(naphthalen-2-ylsulfonylamino)ethyl]naphthalene-2-sulfonamide
CID 30170513
N-dodecyl-6-hydroxynaphthalene-2-sulfonamide
CID 71346351
N-[3-(methylamino)propyl]naphthalene-2-sulfonamide;hydrochloride
CID 119964824
N-decyl-9,10-dioxoanthracene-2-sulfonamide
CID 18592937
methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium
CID 58132126
N-(2-bromoethyl)naphthalene-2-sulfonamide
CID 4737381
N-[2-(diethylamino)ethyl]naphthalene-2-sulfonamide
CID 8716562
N-tridecylbenzenesulfonamide
CID 3514704
2-N,7-N-dioctadecyl-9-oxofluorene-2,7-disulfonamide
CID 3417830
benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium?
The IUPAC name of hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium (CID 171341490) is hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium.
What is the SMILES notation for hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium?
The canonical SMILES for hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCCNS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium?
The InChIKey is CWARAGRMNFNNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-33(2,3)27-20-25-32-36(34,35)31-24-23-29-21-17-18-22-30(29)28-31/h17-18,21-24,28,32H,4-16,19-20,25-27H2,1-3H3/q+1.
What are the key properties of hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium?
hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium has a molecular weight of 517.84 g/mol, XLogP of 8.07, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-[3-(naphthalen-2-ylsulfonylamino)propyl]azanium is sourced from PubChem (CID 171341490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).