1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride

C44H62ClN5O2 — CID 139179994

IUPAC1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1[nH]c2c(NC(=O)c3cccc(C(=O)Nc4cccc5c(C)c(C)[nH]c45)c3)cccc2c1C.[Cl-]
InChIInChI=1S/C28H26N4O2.C16H36N.ClH/c1-15-17(3)29-25-21(15)10-6-12-23(25)31-27(33)19-8-5-9-20(14-19)28(34)32-24-13-7-11-22-16(2)18(4)30-26(22)24;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-14,29-30H,1-4H3,(H,31,33)(H,32,34);5-16H2,1-4H3;1H/q;+1;/p-1
InChIKeyPORYBJOHFUFOIS-UHFFFAOYSA-M
MW728.47 g/mol
LogP8.40
Rot. Bonds16

About 1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride

1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride (PubChem CID 139179994) has the molecular formula C44H62ClN5O2 and a molecular weight of 728.47 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride.

Molecular Properties

Compound Name1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride
PubChem CID139179994
Molecular FormulaC44H62ClN5O2
Molecular Weight728.47 g/mol
Exact Mass727.46
IUPAC Name1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride
SMILESCCCC[N+](CCCC)(CCCC)CCCC.Cc1[nH]c2c(NC(=O)c3cccc(C(=O)Nc4cccc5c(C)c(C)[nH]c45)c3)cccc2c1C.[Cl-]
InChIInChI=1S/C28H26N4O2.C16H36N.ClH/c1-15-17(3)29-25-21(15)10-6-12-23(25)31-27(33)19-8-5-9-20(14-19)28(34)32-24-13-7-11-22-16(2)18(4)30-26(22)24;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-14,29-30H,1-4H3,(H,31,33)(H,32,34);5-16H2,1-4H3;1H/q;+1;/p-1
InChIKeyPORYBJOHFUFOIS-UHFFFAOYSA-M
XLogP8.40
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.47
LogP ≤ 58.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride with MolForge

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Related Compounds

K-252C
CID 3815
12-(2-cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo(2,3-a)pyrrolo(3,4-c)carbazole
CID 3501
Arcyriaflavin A
CID 5327723
LY-344864
CID 5311097
H-Aib-D-Trp(2-Me)-D-Trp(2-Me)-NH2
CID 9827407
Indolocarbazole deriv. 4g
CID 489122
3-(7-amino-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327691
Bisindolyl deriv. 16
CID 5327728
Indolocarbazole deriv. 3d
CID 5327851
Indolocarbazole deriv. 3g
CID 5327854
Indolocarbazole deriv. 3h
CID 5327855
Indolocarbazole deriv. 3k
CID 5327858

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride?
The IUPAC name of 1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride (CID 139179994) is 1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride.
What is the SMILES notation for 1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride?
The canonical SMILES for 1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride is CCCC[N+](CCCC)(CCCC)CCCC.Cc1[nH]c2c(NC(=O)c3cccc(C(=O)Nc4cccc5c(C)c(C)[nH]c45)c3)cccc2c1C.[Cl-].
What is the InChIKey of 1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride?
The InChIKey is PORYBJOHFUFOIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26N4O2.C16H36N.ClH/c1-15-17(3)29-25-21(15)10-6-12-23(25)31-27(33)19-8-5-9-20(14-19)28(34)32-24-13-7-11-22-16(2)18(4)30-26(22)24;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-14,29-30H,1-4H3,(H,31,33)(H,32,34);5-16H2,1-4H3;1H/q;+1;/p-1.
What are the key properties of 1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride?
1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride has a molecular weight of 728.47 g/mol, XLogP of 8.40, 16 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2,3-dimethyl-1H-indol-7-yl)benzene-1,3-dicarboxamide;tetrabutylazanium;chloride is sourced from PubChem (CID 139179994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).