hydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)

C67H99N10O7P — CID 139043223

IUPAChydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1cccc2cc(C(=O)Nc3cccc4cc[nH]c34)[nH]c12)Nc1cccc2cc(C(=O)Nc3cccc4cc[nH]c34)[nH]c12.O=P([O-])([O-])O
InChIInChI=1S/C35H26N8O3.2C16H36N.H3O4P/c44-33(40-23-9-1-5-19-13-15-36-29(19)23)27-17-21-7-3-11-25(31(21)38-27)42-35(46)43-26-12-4-8-22-18-28(39-32(22)26)34(45)41-24-10-2-6-20-14-16-37-30(20)24;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h1-18,36-39H,(H,40,44)(H,41,45)(H2,42,43,46);2*5-16H2,1-4H3;(H3,1,2,3,4)/q;2*+1;/p-2
InChIKeyNUHAFTCUGWWCRM-UHFFFAOYSA-L
MW1187.57 g/mol
LogP15.57
Rot. Bonds30

About hydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)

hydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium) (PubChem CID 139043223) has the molecular formula C67H99N10O7P and a molecular weight of 1187.57 g/mol. Its IUPAC name is hydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium).

Molecular Properties

Compound Namehydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)
PubChem CID139043223
Molecular FormulaC67H99N10O7P
Molecular Weight1187.57 g/mol
Exact Mass1186.74
IUPAC Namehydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1cccc2cc(C(=O)Nc3cccc4cc[nH]c34)[nH]c12)Nc1cccc2cc(C(=O)Nc3cccc4cc[nH]c34)[nH]c12.O=P([O-])([O-])O
InChIInChI=1S/C35H26N8O3.2C16H36N.H3O4P/c44-33(40-23-9-1-5-19-13-15-36-29(19)23)27-17-21-7-3-11-25(31(21)38-27)42-35(46)43-26-12-4-8-22-18-28(39-32(22)26)34(45)41-24-10-2-6-20-14-16-37-30(20)24;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h1-18,36-39H,(H,40,44)(H,41,45)(H2,42,43,46);2*5-16H2,1-4H3;(H3,1,2,3,4)/q;2*+1;/p-2
InChIKeyNUHAFTCUGWWCRM-UHFFFAOYSA-L
XLogP15.57
TPSA245.91 Ų
H-Bond Donors9
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.57
LogP ≤ 515.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)?
The IUPAC name of hydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium) (CID 139043223) is hydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium).
What is the SMILES notation for hydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)?
The canonical SMILES for hydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium) is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1cccc2cc(C(=O)Nc3cccc4cc[nH]c34)[nH]c12)Nc1cccc2cc(C(=O)Nc3cccc4cc[nH]c34)[nH]c12.O=P([O-])([O-])O.
What is the InChIKey of hydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)?
The InChIKey is NUHAFTCUGWWCRM-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H26N8O3.2C16H36N.H3O4P/c44-33(40-23-9-1-5-19-13-15-36-29(19)23)27-17-21-7-3-11-25(31(21)38-27)42-35(46)43-26-12-4-8-22-18-28(39-32(22)26)34(45)41-24-10-2-6-20-14-16-37-30(20)24;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5(2,3)4/h1-18,36-39H,(H,40,44)(H,41,45)(H2,42,43,46);2*5-16H2,1-4H3;(H3,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of hydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)?
hydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium) has a molecular weight of 1187.57 g/mol, XLogP of 15.57, 30 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen phosphate;N-(1H-indol-7-yl)-7-[[2-(1H-indol-7-ylcarbamoyl)-1H-indol-7-yl]carbamoylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium) is sourced from PubChem (CID 139043223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).