N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide

C117H201N24O12+9 — CID 158618220

IUPACN-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide
SMILESC[n+]1ccn(CCCCCC(=O)CCCN(CCCC(=O)CCCCCn2cc[n+](C)c2)CCNC(=O)CCCCCn2cc[n+](C)c2)c1.Cc1n(CCCCCC(=O)CCCN(CCCC(=O)CCCCCn2cc[n+](C)c2C)CCNC(=O)CCCCCn2cc[n+](C)c2C)cc[n+]1C.O=C(CCCCCn1cc[n+](CO)c1)CCCN(CCCC(=O)CCCCCn1cc[n+](CO)c1)CCNC(=O)CCCCCn1cc[n+](CO)c1
InChIInChI=1S/C41H70N8O3.C38H64N8O6.C38H64N8O3/c1-36-43(4)30-33-47(36)26-13-7-10-18-39(50)20-16-24-46(25-17-21-40(51)19-11-8-14-27-48-34-31-44(5)37(48)2)29-23-42-41(52)22-12-9-15-28-49-35-32-45(6)38(49)3;47-33-44-27-24-41(30-44)18-7-1-4-12-36(50)14-10-21-40(22-11-15-37(51)13-5-2-8-19-42-25-28-45(31-42)34-48)23-17-39-38(52)16-6-3-9-20-43-26-29-46(32-43)35-49;1-40-27-30-44(33-40)21-10-4-7-15-36(47)17-13-24-43(25-14-18-37(48)16-8-5-11-22-45-31-28-41(2)34-45)26-20-39-38(49)19-9-6-12-23-46-32-29-42(3)35-46/h30-35H,7-29H2,1-6H3;24-32,47-49H,1-23,33-35H2;27-35H,4-26H2,1-3H3/q3*+2/p+3
InChIKeyHXQUKIASZRTANK-UHFFFAOYSA-Q
MW2136.05 g/mol
LogP10.45
Rot. Bonds90

About N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide

N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide (PubChem CID 158618220) has the molecular formula C117H201N24O12+9 and a molecular weight of 2136.05 g/mol. Its IUPAC name is N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide.

Molecular Properties

Compound NameN-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide
PubChem CID158618220
Molecular FormulaC117H201N24O12+9
Molecular Weight2136.05 g/mol
Exact Mass2134.58
IUPAC NameN-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide
SMILESC[n+]1ccn(CCCCCC(=O)CCCN(CCCC(=O)CCCCCn2cc[n+](C)c2)CCNC(=O)CCCCCn2cc[n+](C)c2)c1.Cc1n(CCCCCC(=O)CCCN(CCCC(=O)CCCCCn2cc[n+](C)c2C)CCNC(=O)CCCCCn2cc[n+](C)c2C)cc[n+]1C.O=C(CCCCCn1cc[n+](CO)c1)CCCN(CCCC(=O)CCCCCn1cc[n+](CO)c1)CCNC(=O)CCCCCn1cc[n+](CO)c1
InChIInChI=1S/C41H70N8O3.C38H64N8O6.C38H64N8O3/c1-36-43(4)30-33-47(36)26-13-7-10-18-39(50)20-16-24-46(25-17-21-40(51)19-11-8-14-27-48-34-31-44(5)37(48)2)29-23-42-41(52)22-12-9-15-28-49-35-32-45(6)38(49)3;47-33-44-27-24-41(30-44)18-7-1-4-12-36(50)14-10-21-40(22-11-15-37(51)13-5-2-8-19-42-25-28-45(31-42)34-48)23-17-39-38(52)16-6-3-9-20-43-26-29-46(32-43)35-49;1-40-27-30-44(33-40)21-10-4-7-15-36(47)17-13-24-43(25-14-18-37(48)16-8-5-11-22-45-31-28-41(2)34-45)26-20-39-38(49)19-9-6-12-23-46-32-29-42(3)35-46/h30-35H,7-29H2,1-6H3;24-32,47-49H,1-23,33-35H2;27-35H,4-26H2,1-3H3/q3*+2/p+3
InChIKeyHXQUKIASZRTANK-UHFFFAOYSA-Q
XLogP10.45
TPSA339.42 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds90
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002136.05
LogP ≤ 510.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide?
The IUPAC name of N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide (CID 158618220) is N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide.
What is the SMILES notation for N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide?
The canonical SMILES for N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide is C[n+]1ccn(CCCCCC(=O)CCCN(CCCC(=O)CCCCCn2cc[n+](C)c2)CCNC(=O)CCCCCn2cc[n+](C)c2)c1.Cc1n(CCCCCC(=O)CCCN(CCCC(=O)CCCCCn2cc[n+](C)c2C)CCNC(=O)CCCCCn2cc[n+](C)c2C)cc[n+]1C.O=C(CCCCCn1cc[n+](CO)c1)CCCN(CCCC(=O)CCCCCn1cc[n+](CO)c1)CCNC(=O)CCCCCn1cc[n+](CO)c1.
What is the InChIKey of N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide?
The InChIKey is HXQUKIASZRTANK-UHFFFAOYSA-Q. The full InChI is InChI=1S/C41H70N8O3.C38H64N8O6.C38H64N8O3/c1-36-43(4)30-33-47(36)26-13-7-10-18-39(50)20-16-24-46(25-17-21-40(51)19-11-8-14-27-48-34-31-44(5)37(48)2)29-23-42-41(52)22-12-9-15-28-49-35-32-45(6)38(49)3;47-33-44-27-24-41(30-44)18-7-1-4-12-36(50)14-10-21-40(22-11-15-37(51)13-5-2-8-19-42-25-28-45(31-42)34-48)23-17-39-38(52)16-6-3-9-20-43-26-29-46(32-43)35-49;1-40-27-30-44(33-40)21-10-4-7-15-36(47)17-13-24-43(25-14-18-37(48)16-8-5-11-22-45-31-28-41(2)34-45)26-20-39-38(49)19-9-6-12-23-46-32-29-42(3)35-46/h30-35H,7-29H2,1-6H3;24-32,47-49H,1-23,33-35H2;27-35H,4-26H2,1-3H3/q3*+2/p+3.
What are the key properties of N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide?
N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide has a molecular weight of 2136.05 g/mol, XLogP of 10.45, 90 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis[9-(2,3-dimethylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(2,3-dimethylimidazol-3-ium-1-yl)hexanamide;N-[2-[bis[9-[3-(hydroxymethyl)imidazol-3-ium-1-yl]-4-oxononyl]amino]ethyl]-6-[3-(hydroxymethyl)imidazol-3-ium-1-yl]hexanamide;N-[2-[bis[9-(3-methylimidazol-3-ium-1-yl)-4-oxononyl]amino]ethyl]-6-(3-methylimidazol-3-ium-1-yl)hexanamide is sourced from PubChem (CID 158618220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).