pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate

C41H24ClN10Na5O18S5 — CID 136784912

About pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate

pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate (PubChem CID 136784912) has the molecular formula C41H24ClN10Na5O18S5 and a molecular weight of 1255.43 g/mol. Its IUPAC name is pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate.

Molecular Properties

• Compound Name: pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate
• PubChem CID: 136784912
• Molecular Formula: C41H24ClN10Na5O18S5
• Molecular Weight: 1255.43 g/mol
• Exact Mass: 1253.91
• IUPAC Name: pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate
• SMILES: C/C([O-])=N/c1cc(/N=N/c2cc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])ccc1/N=c1\nc(Cl)[nH]/c(=N\c2cc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)ccc2S(=O)(=O)[O-])[nH]1.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C41H29ClN10O18S5.5Na/c1-17(53)44-26-13-20(51-52-28-15-24-18(11-32(28)74(65,66)67)10-21(71(56,57)58)14-31(24)73(62,63)64)6-8-25(26)46-40-48-39(42)49-41(50-40)47-27-12-19(7-9-30(27)72(59,60)61)45-29-16-33(75(68,69)70)36(43)35-34(29)37(54)22-4-2-3-5-23(22)38(35)55;;;;;/h2-16,45H,43H2,1H3,(H,44,53)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,46,47,48,49,50);;;;;/q;5*+1/p-5/b52-51+
• InChIKey: IBAMSWYXGYXUQF-XJUZYCMFSA-I
• XLogP: -12.18
• TPSA: 484.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1255.43
LogP ≤ 5	-12.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate?

The IUPAC name of pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate (CID 136784912) is pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate.

What is the SMILES notation for pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate?

The canonical SMILES for pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate is C/C([O-])=N/c1cc(/N=N/c2cc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])ccc1/N=c1\nc(Cl)[nH]/c(=N\c2cc(Nc3cc(S(=O)(=O)O)c(N)c4c3C(=O)c3ccccc3C4=O)ccc2S(=O)(=O)[O-])[nH]1.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate?

The InChIKey is IBAMSWYXGYXUQF-XJUZYCMFSA-I. The full InChI is InChI=1S/C41H29ClN10O18S5.5Na/c1-17(53)44-26-13-20(51-52-28-15-24-18(11-32(28)74(65,66)67)10-21(71(56,57)58)14-31(24)73(62,63)64)6-8-25(26)46-40-48-39(42)49-41(50-40)47-27-12-19(7-9-30(27)72(59,60)61)45-29-16-33(75(68,69)70)36(43)35-34(29)37(54)22-4-2-3-5-23(22)38(35)55;;;;;/h2-16,45H,43H2,1H3,(H,44,53)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H2,46,47,48,49,50);;;;;/q;5*+1/p-5/b52-51+;;;;;.

What are the key properties of pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate?

pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate has a molecular weight of 1255.43 g/mol, XLogP of -12.18, 12 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;N-[2-[[2-[5-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfonatophenyl]imino-6-chloro-1H-1,3,5-triazin-4-ylidene]amino]-5-[(3,6,8-trisulfonatonaphthalen-2-yl)diazenyl]phenyl]ethanimidate is sourced from PubChem (CID 136784912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).