N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide

C39H50N7O2S+ — CID 101464300

IUPACN-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide
SMILESCCCC1=Cc2nc1ccc1[nH]c(cc1CCC)c1nc(ccc3[nH]c2cc3CCC)C(CCC)=C1S(=O)(=O)NCCCn1cc[n+](C)c1
InChIInChI=1S/C39H50N7O2S/c1-6-11-27-23-35-36-24-28(12-7-2)32(42-36)17-18-34-30(14-9-4)39(49(47,48)40-19-10-20-46-22-21-45(5)26-46)38(44-34)37-25-29(13-8-3)33(43-37)16-15-31(27)41-35/h15-18,21-26,40,42-43H,6-14,19-20H2,1-5H3/q+1/b16-15-,18-17-,31-15-,32-17-,33-16-,34-18-,36-35-,38-37-
InChIKeyUMRPQAUVMWDUOB-BCUGTNKSSA-N
MW680.94 g/mol
LogP7.86
Rot. Bonds14

About N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide

N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide (PubChem CID 101464300) has the molecular formula C39H50N7O2S+ and a molecular weight of 680.94 g/mol. Its IUPAC name is N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide
PubChem CID101464300
Molecular FormulaC39H50N7O2S+
Molecular Weight680.94 g/mol
Exact Mass680.37
IUPAC NameN-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide
SMILESCCCC1=Cc2nc1ccc1[nH]c(cc1CCC)c1nc(ccc3[nH]c2cc3CCC)C(CCC)=C1S(=O)(=O)NCCCn1cc[n+](C)c1
InChIInChI=1S/C39H50N7O2S/c1-6-11-27-23-35-36-24-28(12-7-2)32(42-36)17-18-34-30(14-9-4)39(49(47,48)40-19-10-20-46-22-21-45(5)26-46)38(44-34)37-25-29(13-8-3)33(43-37)16-15-31(27)41-35/h15-18,21-26,40,42-43H,6-14,19-20H2,1-5H3/q+1/b16-15-,18-17-,31-15-,32-17-,33-16-,34-18-,36-35-,38-37-
InChIKeyUMRPQAUVMWDUOB-BCUGTNKSSA-N
XLogP7.86
TPSA112.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetra-imidazolyl porphyrin
CID 135536062
5,10,15,20-Tetrakis(1,3-diethylimidazol-1-ium-2-yl)-21,23-dihydroporphyrin
CID 135415944
2-(4-Fluorophenyl)-10,20-bis(1-methylimidazol-2-yl)-21,23-dihydroporphyrin
CID 141029881
21,22-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 158630510
1-Methyl-3-[6-(3-methylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium;bis(5,5,10,10,15,15,20,20-octamethyl-21,22,23,24-tetrahydroporphyrin);dibromide
CID 139191277
Dichloromethane;1-ethyl-3-methylimidazol-3-ium;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride
CID 139195112
1-Butyl-3-methylimidazol-3-ium;dichloromethane;2,2,7,7,12,12,17,17-octamethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3(24),5,8,10,13,15,18-octaene;chloride
CID 139195113
Iron(1+), (1H-imidazole-N3)(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphinato(2-)-N21,N22,N23,N24)-, (SP-5-12)-, perchlorate
CID 189781
4-fluoro-N-[(2-imidazol-1-ylphenyl)methyl]-1H-indole-3-sulfonamide
CID 154753014
21,23-dihydroporphyrin;2-(1-methylimidazol-4-yl)sulfonyl-7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
CID 162622908
N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-4-fluoro-1H-indole-3-sulfonamide
CID 166232708
5'-phenyl-3'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H,3'H-4,4'-biimidazole
CID 50980357

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide?
The IUPAC name of N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide (CID 101464300) is N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide.
What is the SMILES notation for N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide?
The canonical SMILES for N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide is CCCC1=Cc2nc1ccc1[nH]c(cc1CCC)c1nc(ccc3[nH]c2cc3CCC)C(CCC)=C1S(=O)(=O)NCCCn1cc[n+](C)c1.
What is the InChIKey of N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide?
The InChIKey is UMRPQAUVMWDUOB-BCUGTNKSSA-N. The full InChI is InChI=1S/C39H50N7O2S/c1-6-11-27-23-35-36-24-28(12-7-2)32(42-36)17-18-34-30(14-9-4)39(49(47,48)40-19-10-20-46-22-21-45(5)26-46)38(44-34)37-25-29(13-8-3)33(43-37)16-15-31(27)41-35/h15-18,21-26,40,42-43H,6-14,19-20H2,1-5H3/q+1/b16-15-,18-17-,31-15-,32-17-,33-16-,34-18-,36-35-,38-37-.
What are the key properties of N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide?
N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide has a molecular weight of 680.94 g/mol, XLogP of 7.86, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4,9,14,19-tetrapropyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(20),2(24),3,5,7,9,11,13,15(22),16,18-undecaene-3-sulfonamide is sourced from PubChem (CID 101464300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).