(2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid

C46H42N2O18S6 — CID 144556675

IUPAC(2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid
SMILESC=C(/C=C/C=C/C=C1/N(c2cccc(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc3c2C1(C)C)C(C)(C)c1c(Nc2cccc(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C46H42N2O18S6/c1-27(45(2,3)43-34-19-17-32(69(55,56)57)23-36(34)40(71(61,62)63)25-38(43)47-28-12-9-14-30(21-28)67(49,50)51)11-7-6-8-16-42-46(4,5)44-35-20-18-33(70(58,59)60)24-37(35)41(72(64,65)66)26-39(44)48(42)29-13-10-15-31(22-29)68(52,53)54/h6-26,47H,1H2,2-5H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b8-6+,11-7+,42-16+
InChIKeyFFANQKDVMFSDBM-ODANTOEKSA-N
MW1103.24 g/mol
LogP8.18
Rot. Bonds14

About (2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid

(2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid (PubChem CID 144556675) has the molecular formula C46H42N2O18S6 and a molecular weight of 1103.24 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid.

Molecular Properties

Compound Name(2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid
PubChem CID144556675
Molecular FormulaC46H42N2O18S6
Molecular Weight1103.24 g/mol
Exact Mass1102.08
IUPAC Name(2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid
SMILESC=C(/C=C/C=C/C=C1/N(c2cccc(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc3c2C1(C)C)C(C)(C)c1c(Nc2cccc(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C46H42N2O18S6/c1-27(45(2,3)43-34-19-17-32(69(55,56)57)23-36(34)40(71(61,62)63)25-38(43)47-28-12-9-14-30(21-28)67(49,50)51)11-7-6-8-16-42-46(4,5)44-35-20-18-33(70(58,59)60)24-37(35)41(72(64,65)66)26-39(44)48(42)29-13-10-15-31(22-29)68(52,53)54/h6-26,47H,1H2,2-5H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b8-6+,11-7+,42-16+
InChIKeyFFANQKDVMFSDBM-ODANTOEKSA-N
XLogP8.18
TPSA341.49 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001103.24
LogP ≤ 58.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid?
The IUPAC name of (2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid (CID 144556675) is (2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid.
What is the SMILES notation for (2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid?
The canonical SMILES for (2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid is C=C(/C=C/C=C/C=C1/N(c2cccc(S(=O)(=O)O)c2)c2cc(S(=O)(=O)O)c3cc(S(=O)(=O)O)ccc3c2C1(C)C)C(C)(C)c1c(Nc2cccc(S(=O)(=O)O)c2)cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of (2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid?
The InChIKey is FFANQKDVMFSDBM-ODANTOEKSA-N. The full InChI is InChI=1S/C46H42N2O18S6/c1-27(45(2,3)43-34-19-17-32(69(55,56)57)23-36(34)40(71(61,62)63)25-38(43)47-28-12-9-14-30(21-28)67(49,50)51)11-7-6-8-16-42-46(4,5)44-35-20-18-33(70(58,59)60)24-37(35)41(72(64,65)66)26-39(44)48(42)29-13-10-15-31(22-29)68(52,53)54/h6-26,47H,1H2,2-5H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b8-6+,11-7+,42-16+.
What are the key properties of (2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid?
(2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid has a molecular weight of 1103.24 g/mol, XLogP of 8.18, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,4E)-7-[4,6-disulfo-2-(3-sulfoanilino)naphthalen-1-yl]-7-methyl-6-methylideneocta-2,4-dienylidene]-1,1-dimethyl-3-(3-sulfophenyl)benzo[e]indole-5,7-disulfonic acid is sourced from PubChem (CID 144556675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).