hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate

C40H38N12Na6O22S6 — CID 170840172

IUPAChexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate
SMILESO=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c(/N=c2\[nH]c(N(CCO)CCO)n/c(=N\c3ccc(C=Cc4ccc(/N=c5\nc(N(CCO)CCO)[nH]/c(=N\c6cc(S(=O)(=O)[O-])ccc6S(=O)(=O)[O-])[nH]5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)[nH]2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H44N12O22S6.6Na/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68;;;;;;/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6
InChIKeyZECOZQHKQDLCBT-UHFFFAOYSA-H
MW1369.15 g/mol
LogP-22.08
Rot. Bonds22

About hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate

hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate (PubChem CID 170840172) has the molecular formula C40H38N12Na6O22S6 and a molecular weight of 1369.15 g/mol. Its IUPAC name is hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate.

Molecular Properties

Compound Namehexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate
PubChem CID170840172
Molecular FormulaC40H38N12Na6O22S6
Molecular Weight1369.15 g/mol
Exact Mass1367.99
IUPAC Namehexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate
SMILESO=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c(/N=c2\[nH]c(N(CCO)CCO)n/c(=N\c3ccc(C=Cc4ccc(/N=c5\nc(N(CCO)CCO)[nH]/c(=N\c6cc(S(=O)(=O)[O-])ccc6S(=O)(=O)[O-])[nH]5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)[nH]2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C40H44N12O22S6.6Na/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68;;;;;;/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6
InChIKeyZECOZQHKQDLCBT-UHFFFAOYSA-H
XLogP-22.08
TPSA568.98 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.15
LogP ≤ 5-22.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

octasodium;2-[[4-[4-[(E)-2-[4-[[2-(2,5-disulfonatophenyl)imino-6-[methyl(2-sulfonatoethyl)amino]-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-6-[methyl(2-sulfonatoethyl)amino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate
CID 136672197
disodium;5-[[6-[bis(2-hydroxyethyl)amino]-4-(4-sulfamoylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-[bis(2-hydroxyethyl)amino]-4-(4-sulfamoylanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 136918745
tetrasodium;5-[[6-[bis(2-hydroxyethyl)amino]-4-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-[bis(2-hydroxyethyl)amino]-4-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-carboxylatophenyl]ethenyl]benzoate
CID 136730986
CID 170839795
CID 170839795
lithium;sodium;3-[[4-[[6-[bis(2-hydroxyethyl)amino]-4-[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-3-methoxyphenyl]diazenyl]benzenesulfonate
CID 137248479
tetrasodium;5-[[6-[bis(2-hydroxypropyl)amino]-4-(4-sulfonatoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-[bis(2-hydroxypropyl)amino]-4-(4-sulfonatoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 136825123
tetrasodium;5-[[6-methoxy-4-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-methoxy-4-(3-sulfonatophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 136830319
2-[[6-chloro-4-[4-[(E)-2-[4-[[6-chloro-2-(2,5-disulfophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonic acid
CID 136705251
tetrasodium;5-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 6850780
disodium;5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-[2-[4-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 170839383
disodium;2-[(E)-2-[4-[(2,6-dimethoxy-1H-1,3,5-triazin-4-ylidene)amino]-2-sulfonatophenyl]ethenyl]-5-[(6-methoxy-4-phenylimino-1H-1,3,5-triazin-2-ylidene)amino]benzenesulfonate
CID 136705234
tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate
CID 136898686

Frequently Asked Questions

What is the IUPAC name of hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate?
The IUPAC name of hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate (CID 170840172) is hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate.
What is the SMILES notation for hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate?
The canonical SMILES for hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate is O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c(/N=c2\[nH]c(N(CCO)CCO)n/c(=N\c3ccc(C=Cc4ccc(/N=c5\nc(N(CCO)CCO)[nH]/c(=N\c6cc(S(=O)(=O)[O-])ccc6S(=O)(=O)[O-])[nH]5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)[nH]2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate?
The InChIKey is ZECOZQHKQDLCBT-UHFFFAOYSA-H. The full InChI is InChI=1S/C40H44N12O22S6.6Na/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68;;;;;;/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6.
What are the key properties of hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate?
hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate has a molecular weight of 1369.15 g/mol, XLogP of -22.08, 22 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;2-[[6-[bis(2-hydroxyethyl)amino]-4-[4-[2-[4-[[6-[bis(2-hydroxyethyl)amino]-2-(2,5-disulfonatophenyl)imino-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate is sourced from PubChem (CID 170840172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).