[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride

C30H42Cl2N6O3 — CID 137440340

IUPAC[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride
SMILESCOc1ccc(CCC[N+](C)(CCCc2ccc(OC)cc2)CC(C)(C)NC(=O)c2nc(Cl)c(N)nc2N)cc1.[Cl-]
InChIInChI=1S/C30H41ClN6O3.ClH/c1-30(2,36-29(38)25-27(32)35-28(33)26(31)34-25)20-37(3,18-6-8-21-10-14-23(39-4)15-11-21)19-7-9-22-12-16-24(40-5)17-13-22;/h10-17H,6-9,18-20H2,1-5H3,(H4-,32,33,35,36,38);1H
InChIKeyKYPYTIYIWXCTFD-UHFFFAOYSA-N
MW605.61 g/mol
LogP1.54
Rot. Bonds14

About [2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride

[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride (PubChem CID 137440340) has the molecular formula C30H42Cl2N6O3 and a molecular weight of 605.61 g/mol. Its IUPAC name is [2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride.

Molecular Properties

Compound Name[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride
PubChem CID137440340
Molecular FormulaC30H42Cl2N6O3
Molecular Weight605.61 g/mol
Exact Mass604.27
IUPAC Name[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride
SMILESCOc1ccc(CCC[N+](C)(CCCc2ccc(OC)cc2)CC(C)(C)NC(=O)c2nc(Cl)c(N)nc2N)cc1.[Cl-]
InChIInChI=1S/C30H41ClN6O3.ClH/c1-30(2,36-29(38)25-27(32)35-28(33)26(31)34-25)20-37(3,18-6-8-21-10-14-23(39-4)15-11-21)19-7-9-22-12-16-24(40-5)17-13-22;/h10-17H,6-9,18-20H2,1-5H3,(H4-,32,33,35,36,38);1H
InChIKeyKYPYTIYIWXCTFD-UHFFFAOYSA-N
XLogP1.54
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.61
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride?
The IUPAC name of [2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride (CID 137440340) is [2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride.
What is the SMILES notation for [2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride?
The canonical SMILES for [2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride is COc1ccc(CCC[N+](C)(CCCc2ccc(OC)cc2)CC(C)(C)NC(=O)c2nc(Cl)c(N)nc2N)cc1.[Cl-].
What is the InChIKey of [2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride?
The InChIKey is KYPYTIYIWXCTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN6O3.ClH/c1-30(2,36-29(38)25-27(32)35-28(33)26(31)34-25)20-37(3,18-6-8-21-10-14-23(39-4)15-11-21)19-7-9-22-12-16-24(40-5)17-13-22;/h10-17H,6-9,18-20H2,1-5H3,(H4-,32,33,35,36,38);1H.
What are the key properties of [2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride?
[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride has a molecular weight of 605.61 g/mol, XLogP of 1.54, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-2-methylpropyl]-bis[3-(4-methoxyphenyl)propyl]-methylazanium chloride is sourced from PubChem (CID 137440340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).