decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate

C50H24Cl2N14Na10O30S10 — CID 136864452

About decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate

decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate (PubChem CID 136864452) has the molecular formula C50H24Cl2N14Na10O30S10 and a molecular weight of 1922.29 g/mol. Its IUPAC name is decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate.

Molecular Properties

• Compound Name: decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate
• PubChem CID: 136864452
• Molecular Formula: C50H24Cl2N14Na10O30S10
• Molecular Weight: 1922.29 g/mol
• Exact Mass: 1919.63
• IUPAC Name: decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate
• SMILES: O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc(/N=N/c3cc(/N=c4\nc(Cl)[nH]/c(=N\c5ccc(-c6ccc(/N=c7\[nH]c(Cl)n/c(=N\c8ccc(S(=O)(=O)[O-])c(/N=N/c9cc%10c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc%10cc9S(=O)(=O)[O-])c8)[nH]7)cc6S(=O)(=O)[O-])c(S(=O)(=O)[O-])c5)[nH]4)ccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C50H34Cl2N14O30S10.10Na/c51-45-57-47(53-23-3-7-37(99(73,74)75)33(13-23)63-65-35-19-31-21(11-43(35)105(91,92)93)9-27(97(67,68)69)17-41(31)103(85,86)87)61-49(59-45)55-25-1-5-29(39(15-25)101(79,80)81)30-6-2-26(16-40(30)102(82,83)84)56-50-60-46(52)58-48(62-50)54-24-4-8-38(100(76,77)78)34(14-24)64-66-36-20-32-22(12-44(36)106(94,95)96)10-28(98(70,71)72)18-42(32)104(88,89)90;;;;;;;;;;/h1-20H,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,53,55,57,59,61)(H2,54,56,58,60,62);;;;;;;;;;/q;10*+1/p-10/b65-63+,66-64+
• InChIKey: FMRZUEPTKNLZHV-LZNCAKHZSA-D
• XLogP: -28.09
• TPSA: 759.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 19
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1922.29
LogP ≤ 5	-28.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

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'}

Frequently Asked Questions

What is the IUPAC name of decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate?

The IUPAC name of decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate (CID 136864452) is decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate.

What is the SMILES notation for decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate?

The canonical SMILES for decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2cc(/N=N/c3cc(/N=c4\nc(Cl)[nH]/c(=N\c5ccc(-c6ccc(/N=c7\[nH]c(Cl)n/c(=N\c8ccc(S(=O)(=O)[O-])c(/N=N/c9cc%10c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc%10cc9S(=O)(=O)[O-])c8)[nH]7)cc6S(=O)(=O)[O-])c(S(=O)(=O)[O-])c5)[nH]4)ccc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate?

The InChIKey is FMRZUEPTKNLZHV-LZNCAKHZSA-D. The full InChI is InChI=1S/C50H34Cl2N14O30S10.10Na/c51-45-57-47(53-23-3-7-37(99(73,74)75)33(13-23)63-65-35-19-31-21(11-43(35)105(91,92)93)9-27(97(67,68)69)17-41(31)103(85,86)87)61-49(59-45)55-25-1-5-29(39(15-25)101(79,80)81)30-6-2-26(16-40(30)102(82,83)84)56-50-60-46(52)58-48(62-50)54-24-4-8-38(100(76,77)78)34(14-24)64-66-36-20-32-22(12-44(36)106(94,95)96)10-28(98(70,71)72)18-42(32)104(88,89)90;;;;;;;;;;/h1-20H,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H2,53,55,57,59,61)(H2,54,56,58,60,62);;;;;;;;;;/q;10*+1/p-10/b65-63+,66-64+;;;;;;;;;;.

What are the key properties of decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate?

decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate has a molecular weight of 1922.29 g/mol, XLogP of -28.09, 19 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for decasodium;7-[[5-[[6-chloro-2-[4-[4-[[6-chloro-4-[4-sulfonato-3-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]diazenyl]naphthalene-1,3,6-trisulfonate is sourced from PubChem (CID 136864452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).