bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)

C66H60F6N10O8 — CID 139902844

IUPACbis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(c3ccccc3)c3cc[n+](C)cc3)cc3c(OC)cccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(c3ccccc3)c3cc[n+](C)cc3)cc3c(OC)cccc32)c1
InChIInChI=1S/2C31H29N5O2.2C2HF3O2/c2*1-35-16-14-23(15-17-35)29(22-9-4-3-5-10-22)34-31(37)27-19-25-26(12-7-13-28(25)38-2)36(27)20-21-8-6-11-24(18-21)30(32)33;2*3-2(4,5)1(6)7/h2*3-19,29H,20H2,1-2H3,(H3-,32,33,34,37);2*(H,6,7)
InChIKeySHYQXJUMAQXISG-UHFFFAOYSA-N
MW1235.26 g/mol
LogP7.25
Rot. Bonds16

About bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)

bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate) (PubChem CID 139902844) has the molecular formula C66H60F6N10O8 and a molecular weight of 1235.26 g/mol. Its IUPAC name is bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)
PubChem CID139902844
Molecular FormulaC66H60F6N10O8
Molecular Weight1235.26 g/mol
Exact Mass1234.45
IUPAC Namebis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(c3ccccc3)c3cc[n+](C)cc3)cc3c(OC)cccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(c3ccccc3)c3cc[n+](C)cc3)cc3c(OC)cccc32)c1
InChIInChI=1S/2C31H29N5O2.2C2HF3O2/c2*1-35-16-14-23(15-17-35)29(22-9-4-3-5-10-22)34-31(37)27-19-25-26(12-7-13-28(25)38-2)36(27)20-21-8-6-11-24(18-21)30(32)33;2*3-2(4,5)1(6)7/h2*3-19,29H,20H2,1-2H3,(H3-,32,33,34,37);2*(H,6,7)
InChIKeySHYQXJUMAQXISG-UHFFFAOYSA-N
XLogP7.25
TPSA274.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001235.26
LogP ≤ 57.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate) (CID 139902844) is bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(c3ccccc3)c3cc[n+](C)cc3)cc3c(OC)cccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NC(c3ccccc3)c3cc[n+](C)cc3)cc3c(OC)cccc32)c1.
What is the InChIKey of bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)?
The InChIKey is SHYQXJUMAQXISG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H29N5O2.2C2HF3O2/c2*1-35-16-14-23(15-17-35)29(22-9-4-3-5-10-22)34-31(37)27-19-25-26(12-7-13-28(25)38-2)36(27)20-21-8-6-11-24(18-21)30(32)33;2*3-2(4,5)1(6)7/h2*3-19,29H,20H2,1-2H3,(H3-,32,33,34,37);2*(H,6,7).
What are the key properties of bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)?
bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate) has a molecular weight of 1235.26 g/mol, XLogP of 7.25, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[(1-methylpyridin-1-ium-4-yl)-phenylmethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 139902844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).