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

C56H56F6N10O8 — CID 139902859

IUPACbis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]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)NCCc3cc[n+](C)cc3)cc3c(OC)cccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCCc3cc[n+](C)cc3)cc3c(OC)cccc32)c1
InChIInChI=1S/2C26H27N5O2.2C2HF3O2/c2*1-30-13-10-18(11-14-30)9-12-29-26(32)23-16-21-22(7-4-8-24(21)33-2)31(23)17-19-5-3-6-20(15-19)25(27)28;2*3-2(4,5)1(6)7/h2*3-8,10-11,13-16H,9,12,17H2,1-2H3,(H3-,27,28,29,32);2*(H,6,7)
InChIKeyJKBUKOXFGJJOIG-UHFFFAOYSA-N
MW1111.11 g/mol
LogP4.16
Rot. Bonds16

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

bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate) (PubChem CID 139902859) has the molecular formula C56H56F6N10O8 and a molecular weight of 1111.11 g/mol. Its IUPAC name is bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Namebis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)
PubChem CID139902859
Molecular FormulaC56H56F6N10O8
Molecular Weight1111.11 g/mol
Exact Mass1110.42
IUPAC Namebis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]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)NCCc3cc[n+](C)cc3)cc3c(OC)cccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCCc3cc[n+](C)cc3)cc3c(OC)cccc32)c1
InChIInChI=1S/2C26H27N5O2.2C2HF3O2/c2*1-30-13-10-18(11-14-30)9-12-29-26(32)23-16-21-22(7-4-8-24(21)33-2)31(23)17-19-5-3-6-20(15-19)25(27)28;2*3-2(4,5)1(6)7/h2*3-8,10-11,13-16H,9,12,17H2,1-2H3,(H3-,27,28,29,32);2*(H,6,7)
InChIKeyJKBUKOXFGJJOIG-UHFFFAOYSA-N
XLogP4.16
TPSA274.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.11
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)?
The IUPAC name of bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate) (CID 139902859) is bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]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)NCCc3cc[n+](C)cc3)cc3c(OC)cccc32)c1.[H]/N=C(\N)c1cccc(Cn2c(C(=O)NCCc3cc[n+](C)cc3)cc3c(OC)cccc32)c1.
What is the InChIKey of bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)?
The InChIKey is JKBUKOXFGJJOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H27N5O2.2C2HF3O2/c2*1-30-13-10-18(11-14-30)9-12-29-26(32)23-16-21-22(7-4-8-24(21)33-2)31(23)17-19-5-3-6-20(15-19)25(27)28;2*3-2(4,5)1(6)7/h2*3-8,10-11,13-16H,9,12,17H2,1-2H3,(H3-,27,28,29,32);2*(H,6,7).
What are the key properties of bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate)?
bis(1-[(3-carbamimidoylphenyl)methyl]-4-methoxy-N-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate) has a molecular weight of 1111.11 g/mol, XLogP of 4.16, 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-[2-(1-methylpyridin-1-ium-4-yl)ethyl]indole-2-carboxamide);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 139902859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).