carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium

C42H90N4 — CID 160624540

IUPACcarbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium
SMILESCCC1C[N+](C)(C)CC1CCC1C[N@@+](C)(CCCC[N@+]2(C)CC(CC)C(CCC3C[N+](C)(C)CC3CC)C2)CC1CC.[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C38H78N4.4CH3/c1-11-31-23-39(5,6)25-35(31)17-19-37-29-41(9,27-33(37)13-3)21-15-16-22-42(10)28-34(14-4)38(30-42)20-18-36-26-40(7,8)24-32(36)12-2;;;;/h31-38H,11-30H2,1-10H3;4*1H3/q+4;4*-1/t31?,32?,33?,34?,35?,36?,37?,38?,41-,42+;;;;
InChIKeyRHCWLFYBXWSWOK-DJIQMAHJSA-N
MW651.21 g/mol
LogP8.80
Rot. Bonds15

About carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium

carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium (PubChem CID 160624540) has the molecular formula C42H90N4 and a molecular weight of 651.21 g/mol. Its IUPAC name is carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Namecarbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium
PubChem CID160624540
Molecular FormulaC42H90N4
Molecular Weight651.21 g/mol
Exact Mass650.72
IUPAC Namecarbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium
SMILESCCC1C[N+](C)(C)CC1CCC1C[N@@+](C)(CCCC[N@+]2(C)CC(CC)C(CCC3C[N+](C)(C)CC3CC)C2)CC1CC.[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C38H78N4.4CH3/c1-11-31-23-39(5,6)25-35(31)17-19-37-29-41(9,27-33(37)13-3)21-15-16-22-42(10)28-34(14-4)38(30-42)20-18-36-26-40(7,8)24-32(36)12-2;;;;/h31-38H,11-30H2,1-10H3;4*1H3/q+4;4*-1/t31?,32?,33?,34?,35?,36?,37?,38?,41-,42+;;;;
InChIKeyRHCWLFYBXWSWOK-DJIQMAHJSA-N
XLogP8.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.21
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium with MolForge

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Related Compounds

3,4-bis[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1,1-dimethylpyrrolidin-1-ium
CID 58611498
3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3,4-diethyl-1-methylpyrrolidine;chloride;hydrochloride
CID 162135828
3,4-diethyl-1,1-dimethylpyrrolidin-1-ium;3-ethyl-1,1,5-trimethylpiperidin-1-ium
CID 159989593
[(3R,4S)-1,4-dimethyl-1-tetradecylpyrrolidin-1-ium-3-yl]methanesulfonic acid
CID 10068941
3-ethyl-1,1-dimethylazetidin-1-ium
CID 130263001
3,4-diethyl-1,1-dipropylpyrrolidin-1-ium
CID 20730088
(3aS,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
CID 98573301
(3aR,7aS)-2-hexadecyl-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium
CID 98573300
1,3,5-trimethyl-1,3,5-trioctyl-1,3,5-triazinane-1,3,5-triium
CID 88637841
1-icosyl-1,4,4,7,7-pentamethyl-1,4,7-triazonane-1,4,7-triium
CID 134450987
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
diethyl-ethyl-[6-(1,3,4-trimethylpyrrolidin-1-ium-1-yl)hexyl]azanium
CID 167390065

Frequently Asked Questions

What is the IUPAC name of carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium?
The IUPAC name of carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium (CID 160624540) is carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium.
What is the SMILES notation for carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium?
The canonical SMILES for carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium is CCC1C[N+](C)(C)CC1CCC1C[N@@+](C)(CCCC[N@+]2(C)CC(CC)C(CCC3C[N+](C)(C)CC3CC)C2)CC1CC.[CH3-].[CH3-].[CH3-].[CH3-].
What is the InChIKey of carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium?
The InChIKey is RHCWLFYBXWSWOK-DJIQMAHJSA-N. The full InChI is InChI=1S/C38H78N4.4CH3/c1-11-31-23-39(5,6)25-35(31)17-19-37-29-41(9,27-33(37)13-3)21-15-16-22-42(10)28-34(14-4)38(30-42)20-18-36-26-40(7,8)24-32(36)12-2;;;;/h31-38H,11-30H2,1-10H3;4*1H3/q+4;4*-1/t31?,32?,33?,34?,35?,36?,37?,38?,41-,42+;;;;.
What are the key properties of carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium?
carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium has a molecular weight of 651.21 g/mol, XLogP of 8.80, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;(1S)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-[4-[(1R)-3-ethyl-4-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-1-methylpyrrolidin-1-ium-1-yl]butyl]-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 160624540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).