N-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide

C27H47N4O11+ — CID 142755362

IUPACN-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide
SMILESCCn1c[n+](CC)c2ccc(C(=O)NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc21
InChIInChI=1S/C27H46N4O11/c1-3-30-15-31(4-2)18-10-16(6-7-17(18)30)27(42)28-8-5-9-29(11-19(34)23(38)25(40)21(36)13-32)12-20(35)24(39)26(41)22(37)14-33/h6-7,10,15,19-26,32-41H,3-5,8-9,11-14H2,1-2H3/p+1/t19-,20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKeyNJCHVCPISHMRHS-LPKNJJOBSA-O
MW603.69 g/mol
LogP-4.74
Rot. Bonds19

About N-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide

N-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide (PubChem CID 142755362) has the molecular formula C27H47N4O11+ and a molecular weight of 603.69 g/mol. Its IUPAC name is N-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide.

Molecular Properties

Compound NameN-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide
PubChem CID142755362
Molecular FormulaC27H47N4O11+
Molecular Weight603.69 g/mol
Exact Mass603.32
IUPAC NameN-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide
SMILESCCn1c[n+](CC)c2ccc(C(=O)NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc21
InChIInChI=1S/C27H46N4O11/c1-3-30-15-31(4-2)18-10-16(6-7-17(18)30)27(42)28-8-5-9-29(11-19(34)23(38)25(40)21(36)13-32)12-20(35)24(39)26(41)22(37)14-33/h6-7,10,15,19-26,32-41H,3-5,8-9,11-14H2,1-2H3/p+1/t19-,20-,21+,22+,23+,24+,25+,26+/m0/s1
InChIKeyNJCHVCPISHMRHS-LPKNJJOBSA-O
XLogP-4.74
TPSA243.45 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 5-4.74
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

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

N-[2-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidin-1-yl]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide
CID 142755282
(2R,3R,4R,5S)-6-[3-(1,3-diethylbenzimidazol-1-ium-5-yl)propyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexane-1,2,3,4,5-pentol
CID 142755356
2-[[(3-amino-5H-pyrrolo[2,3-b]pyrazin-2-yl)-formylamino]methyl]-N-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide
CID 139580820
N-[2-[2-[2-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(3,5-diamino-6-chloropyrazin-2-yl)-formylamino]methyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide
CID 155011273
N-(3-aminopropyl)-1,3-diethyl-2-methylbenzimidazol-1-ium-5-carboxamide
CID 158240162
N-[3-(diethylamino)propyl]-3,4-dihydroxybenzamide
CID 103956220
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
N-[2-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]-2-[4-[6-[2-[methyl-[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 138649257
3,4-dihydroxy-N-[(2R,4R)-2,3,4,5,6-pentahydroxyhexyl]benzamide
CID 118232754
3-amino-N-[[5-[2-[4-[bis(2,3,4,5,6-pentahydroxyhexyl)amino]piperidin-1-yl]ethylcarbamoyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-2-carboxamide
CID 139348110
N-[3-(dibutylamino)propyl]-4-[4-[3-(dibutylamino)propylcarbamoyl]phenyl]benzamide
CID 139954581
N-[3-(diethylamino)propyl]-3,4-dimethoxybenzamide
CID 3340363

Frequently Asked Questions

What is the IUPAC name of N-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?
The IUPAC name of N-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide (CID 142755362) is N-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide.
What is the SMILES notation for N-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?
The canonical SMILES for N-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide is CCn1c[n+](CC)c2ccc(C(=O)NCCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc21.
What is the InChIKey of N-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?
The InChIKey is NJCHVCPISHMRHS-LPKNJJOBSA-O. The full InChI is InChI=1S/C27H46N4O11/c1-3-30-15-31(4-2)18-10-16(6-7-17(18)30)27(42)28-8-5-9-29(11-19(34)23(38)25(40)21(36)13-32)12-20(35)24(39)26(41)22(37)14-33/h6-7,10,15,19-26,32-41H,3-5,8-9,11-14H2,1-2H3/p+1/t19-,20-,21+,22+,23+,24+,25+,26+/m0/s1.
What are the key properties of N-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide?
N-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide has a molecular weight of 603.69 g/mol, XLogP of -4.74, 19 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-1,3-diethylbenzimidazol-1-ium-5-carboxamide is sourced from PubChem (CID 142755362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).