pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate)

C88H68N21Na15O52P4S12 — CID 136633648

IUPACpentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate)
SMILESO=P([O-])([O-])c1cccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)c(S(=O)(=O)[O-])c2)c1.O=P([O-])([O-])c1cccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)c(S(=O)(=O)[O-])c2)c1.O=P([O-])([O-])c1cccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)c(S(=O)(=O)[O-])c2)c1.O=P([O-])([O-])c1cccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)c(S(=O)(=O)[O-])c2)c1.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/4C22H17N4O13PS3.5H3N.15Na/c4*27-18-7-4-12-8-16(41(31,32)33)11-20(43(37,38)39)21(12)22(18)26-25-17-6-5-14(10-19(17)42(34,35)36)24-23-13-2-1-3-15(9-13)40(28,29)30;;;;;;;;;;;;;;;;;;;;/h4*1-11,27H,(H2,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39);5*1H3;;;;;;;;;;;;;;;/q;;;;;;;;;15*+1/p-15/b4*24-23+,26-25+;;;;;;;;;;;;;;;;;;;;
InChIKeyXMMQHQBMVDJZGF-QDXPKGAFSA-A
MW3105.16 g/mol
LogP-36.55
Rot. Bonds32

About pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate)

pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate) (PubChem CID 136633648) has the molecular formula C88H68N21Na15O52P4S12 and a molecular weight of 3105.16 g/mol. Its IUPAC name is pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate).

Molecular Properties

Compound Namepentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate)
PubChem CID136633648
Molecular FormulaC88H68N21Na15O52P4S12
Molecular Weight3105.16 g/mol
Exact Mass3102.74
IUPAC Namepentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate)
SMILESO=P([O-])([O-])c1cccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)c(S(=O)(=O)[O-])c2)c1.O=P([O-])([O-])c1cccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)c(S(=O)(=O)[O-])c2)c1.O=P([O-])([O-])c1cccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)c(S(=O)(=O)[O-])c2)c1.O=P([O-])([O-])c1cccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)c(S(=O)(=O)[O-])c2)c1.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/4C22H17N4O13PS3.5H3N.15Na/c4*27-18-7-4-12-8-16(41(31,32)33)11-20(43(37,38)39)21(12)22(18)26-25-17-6-5-14(10-19(17)42(34,35)36)24-23-13-2-1-3-15(9-13)40(28,29)30;;;;;;;;;;;;;;;;;;;;/h4*1-11,27H,(H2,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39);5*1H3;;;;;;;;;;;;;;;/q;;;;;;;;;15*+1/p-15/b4*24-23+,26-25+;;;;;;;;;;;;;;;;;;;;
InChIKeyXMMQHQBMVDJZGF-QDXPKGAFSA-A
XLogP-36.55
TPSA1400.34 Ų
H-Bond Donors9
H-Bond Acceptors68
Rotatable Bonds32
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003105.16
LogP ≤ 5-36.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1068

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Related Compounds

sodium 7-hydroxy-8-phenyldiazenylnaphthalene-1,3-disulfonate
CID 169408459
carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
CID 160526202
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
7-hydroxy-3-sulfo-8-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate;molecular hydrogen
CID 161131700
sodium 7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 156676683
disodium;8-[[4-[4-[[(E)-1-anilino-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonate
CID 136632993
trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxy-8-sulfonatonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,6-disulfonate
CID 2753299
7-hydroxy-3-sulfo-8-[[4-[[4-[2-(8-sulfo-6-sulfonatonaphthalen-2-yl)hydrazinyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 158730491
trisodium;8-hydroxy-7-[[4-[4-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonate
CID 135462996
sodium 6-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135666569
hexasodium;3-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-7-[[7-sulfonato-6-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]carbamoylamino]naphthalene-2-sulfonate
CID 59456619
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992

Frequently Asked Questions

What is the IUPAC name of pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate)?
The IUPAC name of pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate) (CID 136633648) is pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate).
What is the SMILES notation for pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate)?
The canonical SMILES for pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate) is O=P([O-])([O-])c1cccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)c(S(=O)(=O)[O-])c2)c1.O=P([O-])([O-])c1cccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)c(S(=O)(=O)[O-])c2)c1.O=P([O-])([O-])c1cccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)c(S(=O)(=O)[O-])c2)c1.O=P([O-])([O-])c1cccc(/N=N/c2ccc(/N=N/c3c(O)ccc4cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c34)c(S(=O)(=O)[O-])c2)c1.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate)?
The InChIKey is XMMQHQBMVDJZGF-QDXPKGAFSA-A. The full InChI is InChI=1S/4C22H17N4O13PS3.5H3N.15Na/c4*27-18-7-4-12-8-16(41(31,32)33)11-20(43(37,38)39)21(12)22(18)26-25-17-6-5-14(10-19(17)42(34,35)36)24-23-13-2-1-3-15(9-13)40(28,29)30;;;;;;;;;;;;;;;;;;;;/h4*1-11,27H,(H2,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39);5*1H3;;;;;;;;;;;;;;;/q;;;;;;;;;15*+1/p-15/b4*24-23+,26-25+;;;;;;;;;;;;;;;;;;;;.
What are the key properties of pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate)?
pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate) has a molecular weight of 3105.16 g/mol, XLogP of -36.55, 32 rotatable bonds, 9 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for pentaazanium;pentadecasodium;tetrakis(7-hydroxy-8-[[4-[(3-phosphonatophenyl)diazenyl]-2-sulfonatophenyl]diazenyl]naphthalene-1,3-disulfonate) is sourced from PubChem (CID 136633648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).