7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid

C32H31ClN10O7S2 — CID 20665079

IUPAC7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2cc(/N=N/c3ccc(Nc4nc(Cl)nc(N5CCN(C)CC5)n4)cc3NC(=O)Nc3ccccc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C32H31ClN10O7S2/c1-19-14-20-16-28(52(48,49)50)26(18-23(20)27(15-19)51(45,46)47)41-40-24-9-8-22(17-25(24)36-32(44)35-21-6-4-3-5-7-21)34-30-37-29(33)38-31(39-30)43-12-10-42(2)11-13-43/h3-9,14-18H,10-13H2,1-2H3,(H2,35,36,44)(H,45,46,47)(H,48,49,50)(H,34,37,38,39)/b41-40+
InChIKeyBCPPYSYEYMASOT-CDJCAARLSA-N
MW767.25 g/mol
LogP6.03
Rot. Bonds9

About 7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid

7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid (PubChem CID 20665079) has the molecular formula C32H31ClN10O7S2 and a molecular weight of 767.25 g/mol. Its IUPAC name is 7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid.

Molecular Properties

Compound Name7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid
PubChem CID20665079
Molecular FormulaC32H31ClN10O7S2
Molecular Weight767.25 g/mol
Exact Mass766.15
IUPAC Name7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2cc(/N=N/c3ccc(Nc4nc(Cl)nc(N5CCN(C)CC5)n4)cc3NC(=O)Nc3ccccc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C32H31ClN10O7S2/c1-19-14-20-16-28(52(48,49)50)26(18-23(20)27(15-19)51(45,46)47)41-40-24-9-8-22(17-25(24)36-32(44)35-21-6-4-3-5-7-21)34-30-37-29(33)38-31(39-30)43-12-10-42(2)11-13-43/h3-9,14-18H,10-13H2,1-2H3,(H2,35,36,44)(H,45,46,47)(H,48,49,50)(H,34,37,38,39)/b41-40+
InChIKeyBCPPYSYEYMASOT-CDJCAARLSA-N
XLogP6.03
TPSA231.77 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.25
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid?
The IUPAC name of 7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid (CID 20665079) is 7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid.
What is the SMILES notation for 7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid?
The canonical SMILES for 7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid is Cc1cc(S(=O)(=O)O)c2cc(/N=N/c3ccc(Nc4nc(Cl)nc(N5CCN(C)CC5)n4)cc3NC(=O)Nc3ccccc3)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid?
The InChIKey is BCPPYSYEYMASOT-CDJCAARLSA-N. The full InChI is InChI=1S/C32H31ClN10O7S2/c1-19-14-20-16-28(52(48,49)50)26(18-23(20)27(15-19)51(45,46)47)41-40-24-9-8-22(17-25(24)36-32(44)35-21-6-4-3-5-7-21)34-30-37-29(33)38-31(39-30)43-12-10-42(2)11-13-43/h3-9,14-18H,10-13H2,1-2H3,(H2,35,36,44)(H,45,46,47)(H,48,49,50)(H,34,37,38,39)/b41-40+.
What are the key properties of 7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid?
7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid has a molecular weight of 767.25 g/mol, XLogP of 6.03, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[4-chloro-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-(phenylcarbamoylamino)phenyl]diazenyl]-3-methylnaphthalene-1,6-disulfonic acid is sourced from PubChem (CID 20665079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).