4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid

C55H67N12O14S2+ — CID 132991174

IUPAC4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid
SMILESCC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(C(=O)N4CCN(C(=O)Cn5ccnc5[N+](=O)[O-])CC4)cc3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc(C(=O)N3CCN(C(=O)Cn4ccnc4[N+](=O)[O-])CC3)cc21
InChIInChI=1S/C55H66N12O14S2/c1-54(2)42-36-40(50(70)60-30-26-58(27-31-60)48(68)38-62-24-20-56-52(62)66(72)73)16-18-44(42)64(22-10-12-34-82(76,77)78)46(54)14-8-6-5-7-9-15-47-55(3,4)43-37-41(17-19-45(43)65(47)23-11-13-35-83(79,80)81)51(71)61-32-28-59(29-33-61)49(69)39-63-25-21-57-53(63)67(74)75/h5-9,14-21,24-25,36-37H,10-13,22-23,26-35,38-39H2,1-4H3,(H-,76,77,78,79,80,81)/p+1
InChIKeyHYOKLPGFTXSTRD-UHFFFAOYSA-O
MW1184.34 g/mol
LogP4.93
Rot. Bonds22

About 4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid

4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid (PubChem CID 132991174) has the molecular formula C55H67N12O14S2+ and a molecular weight of 1184.34 g/mol. Its IUPAC name is 4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid
PubChem CID132991174
Molecular FormulaC55H67N12O14S2+
Molecular Weight1184.34 g/mol
Exact Mass1183.43
IUPAC Name4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid
SMILESCC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(C(=O)N4CCN(C(=O)Cn5ccnc5[N+](=O)[O-])CC4)cc3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc(C(=O)N3CCN(C(=O)Cn4ccnc4[N+](=O)[O-])CC3)cc21
InChIInChI=1S/C55H66N12O14S2/c1-54(2)42-36-40(50(70)60-30-26-58(27-31-60)48(68)38-62-24-20-56-52(62)66(72)73)16-18-44(42)64(22-10-12-34-82(76,77)78)46(54)14-8-6-5-7-9-15-47-55(3,4)43-37-41(17-19-45(43)65(47)23-11-13-35-83(79,80)81)51(71)61-32-28-59(29-33-61)49(69)39-63-25-21-57-53(63)67(74)75/h5-9,14-21,24-25,36-37H,10-13,22-23,26-35,38-39H2,1-4H3,(H-,76,77,78,79,80,81)/p+1
InChIKeyHYOKLPGFTXSTRD-UHFFFAOYSA-O
XLogP4.93
TPSA318.15 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.34
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid (CID 132991174) is 4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid is CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccc(C(=O)N4CCN(C(=O)Cn5ccnc5[N+](=O)[O-])CC4)cc3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc(C(=O)N3CCN(C(=O)Cn4ccnc4[N+](=O)[O-])CC3)cc21.
What is the InChIKey of 4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid?
The InChIKey is HYOKLPGFTXSTRD-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H66N12O14S2/c1-54(2)42-36-40(50(70)60-30-26-58(27-31-60)48(68)38-62-24-20-56-52(62)66(72)73)16-18-44(42)64(22-10-12-34-82(76,77)78)46(54)14-8-6-5-7-9-15-47-55(3,4)43-37-41(17-19-45(43)65(47)23-11-13-35-83(79,80)81)51(71)61-32-28-59(29-33-61)49(69)39-63-25-21-57-53(63)67(74)75/h5-9,14-21,24-25,36-37H,10-13,22-23,26-35,38-39H2,1-4H3,(H-,76,77,78,79,80,81)/p+1.
What are the key properties of 4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid?
4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid has a molecular weight of 1184.34 g/mol, XLogP of 4.93, 22 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-[3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-5-[4-[2-(2-nitroimidazol-1-yl)acetyl]piperazine-1-carbonyl]indol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 132991174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).