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

C28H32N5O+ — CID 11092975

IUPAC[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3c(C)cccc32)c1
InChIInChI=1S/C28H31N5O/c1-19-7-5-10-25-24(19)16-26(32(25)18-21-8-6-9-22(15-21)27(29)30)28(34)31-17-20-11-13-23(14-12-20)33(2,3)4/h5-16H,17-18H2,1-4H3,(H3-,29,30,31,34)/p+1
InChIKeyWIMHXWXNMBNFDL-UHFFFAOYSA-O
MW454.60 g/mol
LogP4.41
Rot. Bonds7

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

[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium (PubChem CID 11092975) has the molecular formula C28H32N5O+ and a molecular weight of 454.60 g/mol. Its IUPAC name is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
PubChem CID11092975
Molecular FormulaC28H32N5O+
Molecular Weight454.60 g/mol
Exact Mass454.26
IUPAC Name[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium
SMILES[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3c(C)cccc32)c1
InChIInChI=1S/C28H31N5O/c1-19-7-5-10-25-24(19)16-26(32(25)18-21-8-6-9-22(15-21)27(29)30)28(34)31-17-20-11-13-23(14-12-20)33(2,3)4/h5-16H,17-18H2,1-4H3,(H3-,29,30,31,34)/p+1
InChIKeyWIMHXWXNMBNFDL-UHFFFAOYSA-O
XLogP4.41
TPSA83.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.41
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The IUPAC name of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium (CID 11092975) is [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium.
What is the SMILES notation for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The canonical SMILES for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium is [H]/N=C(\N)c1cccc(Cn2c(C(=O)NCc3ccc([N+](C)(C)C)cc3)cc3c(C)cccc32)c1.
What is the InChIKey of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
The InChIKey is WIMHXWXNMBNFDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N5O/c1-19-7-5-10-25-24(19)16-26(32(25)18-21-8-6-9-22(15-21)27(29)30)28(34)31-17-20-11-13-23(14-12-20)33(2,3)4/h5-16H,17-18H2,1-4H3,(H3-,29,30,31,34)/p+1.
What are the key properties of [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium?
[4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium has a molecular weight of 454.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[1-[(3-carbamimidoylphenyl)methyl]-4-methylindole-2-carbonyl]amino]methyl]phenyl]-trimethylazanium is sourced from PubChem (CID 11092975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).