disodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride

C28H53ClN4Na2O8S — CID 161313267

IUPACdisodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride
SMILESCCC(CC(C)(CC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)[O-])C(=O)NCCC[N+](C)(C)C)C(=O)NC(C)C.[Cl-].[Na+].[Na+]
InChIInChI=1S/C28H54N4O8S.ClH.2Na/c1-11-21(24(34)30-19(2)3)16-28(7,26(37)29-13-12-14-32(8,9)10)17-22(25(35)36)15-20(4)23(33)31-27(5,6)18-41(38,39)40;;;/h19-22H,11-18H2,1-10H3,(H4-,29,30,31,33,34,35,36,37,38,39,40);1H;;/q;;2*+1/p-2
InChIKeyBFLKDCWDVQHHCO-UHFFFAOYSA-L
MW687.25 g/mol
LogP-8.62
Rot. Bonds19

About disodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride

disodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride (PubChem CID 161313267) has the molecular formula C28H53ClN4Na2O8S and a molecular weight of 687.25 g/mol. Its IUPAC name is disodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride.

Molecular Properties

Compound Namedisodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride
PubChem CID161313267
Molecular FormulaC28H53ClN4Na2O8S
Molecular Weight687.25 g/mol
Exact Mass686.31
IUPAC Namedisodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride
SMILESCCC(CC(C)(CC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)[O-])C(=O)NCCC[N+](C)(C)C)C(=O)NC(C)C.[Cl-].[Na+].[Na+]
InChIInChI=1S/C28H54N4O8S.ClH.2Na/c1-11-21(24(34)30-19(2)3)16-28(7,26(37)29-13-12-14-32(8,9)10)17-22(25(35)36)15-20(4)23(33)31-27(5,6)18-41(38,39)40;;;/h19-22H,11-18H2,1-10H3,(H4-,29,30,31,33,34,35,36,37,38,39,40);1H;;/q;;2*+1/p-2
InChIKeyBFLKDCWDVQHHCO-UHFFFAOYSA-L
XLogP-8.62
TPSA184.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.25
LogP ≤ 5-8.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride?
The IUPAC name of disodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride (CID 161313267) is disodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride.
What is the SMILES notation for disodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride?
The canonical SMILES for disodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride is CCC(CC(C)(CC(CC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-])C(=O)[O-])C(=O)NCCC[N+](C)(C)C)C(=O)NC(C)C.[Cl-].[Na+].[Na+].
What is the InChIKey of disodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride?
The InChIKey is BFLKDCWDVQHHCO-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H54N4O8S.ClH.2Na/c1-11-21(24(34)30-19(2)3)16-28(7,26(37)29-13-12-14-32(8,9)10)17-22(25(35)36)15-20(4)23(33)31-27(5,6)18-41(38,39)40;;;/h19-22H,11-18H2,1-10H3,(H4-,29,30,31,33,34,35,36,37,38,39,40);1H;;/q;;2*+1/p-2.
What are the key properties of disodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride?
disodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride has a molecular weight of 687.25 g/mol, XLogP of -8.62, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-methyl-2-[2-methyl-3-[(2-methyl-1-sulfonatopropan-2-yl)amino]-3-oxopropyl]-6-(propan-2-ylcarbamoyl)-4-[3-(trimethylazaniumyl)propylcarbamoyl]octanoate;chloride is sourced from PubChem (CID 161313267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).