3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid

C74H87N10O7S+ — CID 123492538

IUPAC3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCCCN1C(=CC=C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)NCc3cc4c(nc3CCCN3CCN([C@@H](C)c5ccc(OC)nc5)C3=O)NCCC4)cn2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C74H86N10O7S/c1-8-40-83-62-33-27-51-19-11-13-22-58(51)68(62)73(3,4)64(83)35-29-53(30-36-65-74(5,6)69-59-23-14-12-20-52(59)28-34-63(69)84(65)42-18-45-92(88,89)90)60-32-26-56(48-77-60)71(86)76-38-15-9-10-25-66(85)78-49-57-46-54-21-16-39-75-70(54)80-61(57)24-17-41-81-43-44-82(72(81)87)50(2)55-31-37-67(91-7)79-47-55/h11-14,19-20,22-23,26-37,46-48,50H,8-10,15-18,21,24-25,38-45,49H2,1-7H3,(H3-,75,76,78,80,85,86,88,89,90)/p+1/t50-/m0/s1
InChIKeySRDDLEYYRYBRRR-DPDRHGIRSA-O
MW1260.64 g/mol
LogP12.97
Rot. Bonds26

About 3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid

3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 123492538) has the molecular formula C74H87N10O7S+ and a molecular weight of 1260.64 g/mol. Its IUPAC name is 3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid
PubChem CID123492538
Molecular FormulaC74H87N10O7S+
Molecular Weight1260.64 g/mol
Exact Mass1259.65
IUPAC Name3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid
SMILESCCCN1C(=CC=C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)NCc3cc4c(nc3CCCN3CCN([C@@H](C)c5ccc(OC)nc5)C3=O)NCCC4)cn2)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C74H86N10O7S/c1-8-40-83-62-33-27-51-19-11-13-22-58(51)68(62)73(3,4)64(83)35-29-53(30-36-65-74(5,6)69-59-23-14-12-20-52(59)28-34-63(69)84(65)42-18-45-92(88,89)90)60-32-26-56(48-77-60)71(86)76-38-15-9-10-25-66(85)78-49-57-46-54-21-16-39-75-70(54)80-61(57)24-17-41-81-43-44-82(72(81)87)50(2)55-31-37-67(91-7)79-47-55/h11-14,19-20,22-23,26-37,46-48,50H,8-10,15-18,21,24-25,38-45,49H2,1-7H3,(H3-,75,76,78,80,85,86,88,89,90)/p+1/t50-/m0/s1
InChIKeySRDDLEYYRYBRRR-DPDRHGIRSA-O
XLogP12.97
TPSA202.30 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001260.64
LogP ≤ 512.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid (CID 123492538) is 3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid is CCCN1C(=CC=C(C=CC2=[N+](CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)c2ccc(C(=O)NCCCCCC(=O)NCc3cc4c(nc3CCCN3CCN([C@@H](C)c5ccc(OC)nc5)C3=O)NCCC4)cn2)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid?
The InChIKey is SRDDLEYYRYBRRR-DPDRHGIRSA-O. The full InChI is InChI=1S/C74H86N10O7S/c1-8-40-83-62-33-27-51-19-11-13-22-58(51)68(62)73(3,4)64(83)35-29-53(30-36-65-74(5,6)69-59-23-14-12-20-52(59)28-34-63(69)84(65)42-18-45-92(88,89)90)60-32-26-56(48-77-60)71(86)76-38-15-9-10-25-66(85)78-49-57-46-54-21-16-39-75-70(54)80-61(57)24-17-41-81-43-44-82(72(81)87)50(2)55-31-37-67(91-7)79-47-55/h11-14,19-20,22-23,26-37,46-48,50H,8-10,15-18,21,24-25,38-45,49H2,1-7H3,(H3-,75,76,78,80,85,86,88,89,90)/p+1/t50-/m0/s1.
What are the key properties of 3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid?
3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 1260.64 g/mol, XLogP of 12.97, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-3-[5-[[6-[[2-[3-[3-[(1S)-1-(6-methoxy-3-pyridinyl)ethyl]-2-oxoimidazolidin-1-yl]propyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl]methylamino]-6-oxohexyl]carbamoyl]-2-pyridinyl]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 123492538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).