benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium

C34H36N5O+ — CID 10897551

IUPACbenzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)Cc4ccccc4)cc3)cc3c(C)cccc32)c1
InChIInChI=1S/C34H35N5O/c1-24-9-7-14-31-30(24)20-32(38(31)22-27-12-8-13-28(19-27)33(35)36)34(40)37-21-25-15-17-29(18-16-25)39(2,3)23-26-10-5-4-6-11-26/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
InChIKeyAREGJMORGJFWDY-UHFFFAOYSA-O
MW530.70 g/mol
LogP5.98
Rot. Bonds9

About benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium

benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium (PubChem CID 10897551) has the molecular formula C34H36N5O+ and a molecular weight of 530.70 g/mol. Its IUPAC name is benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium.

Molecular Properties

Compound Namebenzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium
PubChem CID10897551
Molecular FormulaC34H36N5O+
Molecular Weight530.70 g/mol
Exact Mass530.29
IUPAC Namebenzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)Cc4ccccc4)cc3)cc3c(C)cccc32)c1
InChIInChI=1S/C34H35N5O/c1-24-9-7-14-31-30(24)20-32(38(31)22-27-12-8-13-28(19-27)33(35)36)34(40)37-21-25-15-17-29(18-16-25)39(2,3)23-26-10-5-4-6-11-26/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1
InChIKeyAREGJMORGJFWDY-UHFFFAOYSA-O
XLogP5.98
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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'}

Analyze benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium with MolForge

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Related Compounds

Devazepide
CID 443375
Dirlotapide
CID 9917862
[3H]Devazepide
CID 59751
Tarazepide
CID 10343641
2-(4-benzylpiperidine-1-carbonyl)-1H-indole-5-carboximidamide
CID 444980
1-(3-Carbamimidoyl-benzyl)-4-methyl-1H-indole-2-carboxylic acid 3,5-dimethyl-benzylamide
CID 446984
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl}formamido)methyl]-N,N,N-trimethylanilinium
CID 446985
Indolocarbazole deriv. 3g
CID 5327854
2,2,2-trifluoroacetate; 4-[({1-[(4-carbamimidoylphenyl)methyl]-1H-indol-2-yl}formamido)methyl]-1-methylpyridin-1-ium
CID 9827724
3-Amidinobenzylindole carboxamide 2
CID 9828698
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-5-fluoro-1H-indol-2-yl}formamido)methyl]-1-methylpyridin-1-ium
CID 9914912
2,2,2-trifluoroacetate; 4-[({1-[(3-carbamimidoylphenyl)methyl]-1H-indol-2-yl}formamido)methyl]-1-methylpyridin-1-ium
CID 9958024

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium?
The IUPAC name of benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium (CID 10897551) is benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium.
What is the SMILES notation for benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium?
The canonical SMILES for benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)Cc4ccccc4)cc3)cc3c(C)cccc32)c1.
What is the InChIKey of benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium?
The InChIKey is AREGJMORGJFWDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H35N5O/c1-24-9-7-14-31-30(24)20-32(38(31)22-27-12-8-13-28(19-27)33(35)36)34(40)37-21-25-15-17-29(18-16-25)39(2,3)23-26-10-5-4-6-11-26/h4-20H,21-23H2,1-3H3,(H3-,35,36,37,40)/p+1.
What are the key properties of benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium?
benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium has a molecular weight of 530.70 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-dimethylazanium is sourced from PubChem (CID 10897551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).