2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide

C30H36BrClN10O3 — CID 73438143

IUPAC2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide
SMILESN/C(=N\[C@@H]1C[N+]2(C(C(=O)NCc3ccccc3)C(=O)NCc3ccccc3)CCC1CC2)NC(=O)c1nc(Cl)c(N)nc1N.[Br-]
InChIInChI=1S/C30H35ClN10O3.BrH/c31-24-26(33)39-25(32)22(38-24)27(42)40-30(34)37-21-17-41(13-11-20(21)12-14-41)23(28(43)35-15-18-7-3-1-4-8-18)29(44)36-16-19-9-5-2-6-10-19;/h1-10,20-21,23H,11-17H2,(H8-,32,33,34,35,36,37,39,40,42,43,44);1H/t20?,21-,41?;/m1./s1
InChIKeyGBSHCXVYZKPVPJ-UDDLQRFMSA-N
MW700.04 g/mol
LogP-2.05
Rot. Bonds9

About 2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide

2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide (PubChem CID 73438143) has the molecular formula C30H36BrClN10O3 and a molecular weight of 700.04 g/mol. Its IUPAC name is 2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide.

Molecular Properties

Compound Name2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide
PubChem CID73438143
Molecular FormulaC30H36BrClN10O3
Molecular Weight700.04 g/mol
Exact Mass698.18
IUPAC Name2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide
SMILESN/C(=N\[C@@H]1C[N+]2(C(C(=O)NCc3ccccc3)C(=O)NCc3ccccc3)CCC1CC2)NC(=O)c1nc(Cl)c(N)nc1N.[Br-]
InChIInChI=1S/C30H35ClN10O3.BrH/c31-24-26(33)39-25(32)22(38-24)27(42)40-30(34)37-21-17-41(13-11-20(21)12-14-41)23(28(43)35-15-18-7-3-1-4-8-18)29(44)36-16-19-9-5-2-6-10-19;/h1-10,20-21,23H,11-17H2,(H8-,32,33,34,35,36,37,39,40,42,43,44);1H/t20?,21-,41?;/m1./s1
InChIKeyGBSHCXVYZKPVPJ-UDDLQRFMSA-N
XLogP-2.05
TPSA203.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.04
LogP ≤ 5-2.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide?
The IUPAC name of 2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide (CID 73438143) is 2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide.
What is the SMILES notation for 2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide?
The canonical SMILES for 2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide is N/C(=N\[C@@H]1C[N+]2(C(C(=O)NCc3ccccc3)C(=O)NCc3ccccc3)CCC1CC2)NC(=O)c1nc(Cl)c(N)nc1N.[Br-].
What is the InChIKey of 2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide?
The InChIKey is GBSHCXVYZKPVPJ-UDDLQRFMSA-N. The full InChI is InChI=1S/C30H35ClN10O3.BrH/c31-24-26(33)39-25(32)22(38-24)27(42)40-30(34)37-21-17-41(13-11-20(21)12-14-41)23(28(43)35-15-18-7-3-1-4-8-18)29(44)36-16-19-9-5-2-6-10-19;/h1-10,20-21,23H,11-17H2,(H8-,32,33,34,35,36,37,39,40,42,43,44);1H/t20?,21-,41?;/m1./s1.
What are the key properties of 2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide?
2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide has a molecular weight of 700.04 g/mol, XLogP of -2.05, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]-1-azoniabicyclo[2.2.2]octan-1-yl]-N,N'-dibenzylpropanediamide bromide is sourced from PubChem (CID 73438143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).