2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide

C29H39BrClN7O3 — CID 57393283

IUPAC2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide
SMILESC[N+](C)(CCCCNC(=O)CCc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
InChIInChI=1S/C29H38ClN7O3.BrH/c1-37(2,19-17-34-29(39)25-27(31)36-28(32)26(30)35-25)18-7-6-16-33-24(38)15-12-21-10-13-23(14-11-21)40-20-22-8-4-3-5-9-22;/h3-5,8-11,13-14H,6-7,12,15-20H2,1-2H3,(H5-,31,32,33,34,36,38,39);1H
InChIKeyBMUMSNJJOWRABY-UHFFFAOYSA-N
MW649.03 g/mol
LogP0.21
Rot. Bonds15

About 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide

2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide (PubChem CID 57393283) has the molecular formula C29H39BrClN7O3 and a molecular weight of 649.03 g/mol. Its IUPAC name is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide.

Molecular Properties

Compound Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide
PubChem CID57393283
Molecular FormulaC29H39BrClN7O3
Molecular Weight649.03 g/mol
Exact Mass647.20
IUPAC Name2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide
SMILESC[N+](C)(CCCCNC(=O)CCc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-]
InChIInChI=1S/C29H38ClN7O3.BrH/c1-37(2,19-17-34-29(39)25-27(31)36-28(32)26(30)35-25)18-7-6-16-33-24(38)15-12-21-10-13-23(14-11-21)40-20-22-8-4-3-5-9-22;/h3-5,8-11,13-14H,6-7,12,15-20H2,1-2H3,(H5-,31,32,33,34,36,38,39);1H
InChIKeyBMUMSNJJOWRABY-UHFFFAOYSA-N
XLogP0.21
TPSA145.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.03
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

552-02 Free base
CID 10310524
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-{4-[4-(3-hydroxypropoxy)phenyl]-butyl}guanidine
CID 10127287
3,5-diamino-6-chloro-N-[N'-[4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 10127538
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-{4-[4-(2-hydroxyethoxy)phenyl]-butyl}guanidine
CID 10310039
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-{4-[3-(2-hydroxyethoxy)phenyl]-butyl}guanidine
CID 11553569
(4-{4-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)guanidino]-butyl}phenoxy)propionic acid
CID 11562155
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-[4-(4-methoxyphenyl)butyl]-guanidine
CID 11604337
3,5-diamino-6-chloro-N-[N'-[4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 11656843
((S)-1-{[(3,5-Diamino-6-chloro-pyrazine-2-carbonyl)-amino]-methyl}-butyl)-[3-(4-methoxy-phenyl)-propyl]-dimethyl-ammonium trifluoroacetate
CID 44548148
{2-[(3,5-Diamino-6-chloro-pyrazine-2-carbonyl)-amino]-ethyl}-[3-(4-methoxy-phenyl)-propyl]-dimethyl-ammonium bromide
CID 56951058
{4-[2-(4-Benzyloxy-phenyl)-acetylamino]-butyl}-{2-[(3,5-diamino-6-chloro-pyrazine-2-carbonyl)-amino]-ethyl}-dimethyl-ammonium bromide
CID 57402003
3,5-diamino-6-chloro-N-[(1S,3S)-1-[3-(4-methoxyphenyl)propyl]-1-methylpiperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride
CID 122186863

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide?
The IUPAC name of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide (CID 57393283) is 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide.
What is the SMILES notation for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide?
The canonical SMILES for 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide is C[N+](C)(CCCCNC(=O)CCc1ccc(OCc2ccccc2)cc1)CCNC(=O)c1nc(Cl)c(N)nc1N.[Br-].
What is the InChIKey of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide?
The InChIKey is BMUMSNJJOWRABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN7O3.BrH/c1-37(2,19-17-34-29(39)25-27(31)36-28(32)26(30)35-25)18-7-6-16-33-24(38)15-12-21-10-13-23(14-11-21)40-20-22-8-4-3-5-9-22;/h3-5,8-11,13-14H,6-7,12,15-20H2,1-2H3,(H5-,31,32,33,34,36,38,39);1H.
What are the key properties of 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide?
2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide has a molecular weight of 649.03 g/mol, XLogP of 0.21, 15 rotatable bonds, 4 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]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide is sourced from PubChem (CID 57393283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).