5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide

C34H55N4O2S+ — CID 132570192

IUPAC5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCn1cc[n+](CCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1
InChIInChI=1S/C34H55N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-37-28-29-38(30-37)27-20-25-35-41(39,40)34-24-19-21-31-32(34)22-18-23-33(31)36(2)3/h18-19,21-24,28-30,35H,4-17,20,25-27H2,1-3H3/q+1
InChIKeyISOYXVYUFIZUQZ-UHFFFAOYSA-N
MW583.91 g/mol
LogP7.84
Rot. Bonds22

About 5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide

5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide (PubChem CID 132570192) has the molecular formula C34H55N4O2S+ and a molecular weight of 583.91 g/mol. Its IUPAC name is 5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide
PubChem CID132570192
Molecular FormulaC34H55N4O2S+
Molecular Weight583.91 g/mol
Exact Mass583.40
IUPAC Name5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide
SMILESCCCCCCCCCCCCCCCCn1cc[n+](CCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1
InChIInChI=1S/C34H55N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-37-28-29-38(30-37)27-20-25-35-41(39,40)34-24-19-21-31-32(34)22-18-23-33(31)36(2)3/h18-19,21-24,28-30,35H,4-17,20,25-27H2,1-3H3/q+1
InChIKeyISOYXVYUFIZUQZ-UHFFFAOYSA-N
XLogP7.84
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.91
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
5-(dimethylamino)-N-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide
CID 137348720
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
5-(dimethylamino)-N-(3-propoxypropyl)naphthalene-1-sulfonamide
CID 3456348
N-[3-(8-aminooctylamino)propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 58260368
5-(dimethylamino)-N-(2-hydroxyethyl)naphthalene-1-sulfonamide
CID 12910720
N-[6-[[4-(butylamino)-6-(3,3-diphenylpropylamino)-1,3,5-triazin-2-yl]amino]hexyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 25039260
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
5-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-1-sulfonamide
CID 10287154
N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide
CID 59828197

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide?
The IUPAC name of 5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide (CID 132570192) is 5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide.
What is the SMILES notation for 5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide?
The canonical SMILES for 5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide is CCCCCCCCCCCCCCCCn1cc[n+](CCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1.
What is the InChIKey of 5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide?
The InChIKey is ISOYXVYUFIZUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-37-28-29-38(30-37)27-20-25-35-41(39,40)34-24-19-21-31-32(34)22-18-23-33(31)36(2)3/h18-19,21-24,28-30,35H,4-17,20,25-27H2,1-3H3/q+1.
What are the key properties of 5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide?
5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide has a molecular weight of 583.91 g/mol, XLogP of 7.84, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-N-[3-(3-hexadecylimidazol-1-ium-1-yl)propyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 132570192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).