3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

C74H88N10O7S — CID 140645076

IUPAC3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
SMILESCCCN1/C(=C/C=C(/C=C/C2[NH+](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/C74H88N10O7S/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/h11-14,19-20,22-23,26-37,46-48,50,65H,8-10,15-18,21,24-25,38-45,49H2,1-7H3,(H,75,80)(H,76,86)(H,78,85)(H,88,89,90)/b36-30+,53-29-,64-35+/t50-,65?/m0/s1
InChIKeyMGIDJAMDZYVKFM-ZOAGDTRSSA-N
MW1261.65 g/mol
LogP11.43
Rot. Bonds26

About 3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 140645076) has the molecular formula C74H88N10O7S and a molecular weight of 1261.65 g/mol. Its IUPAC name is 3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
PubChem CID140645076
Molecular FormulaC74H88N10O7S
Molecular Weight1261.65 g/mol
Exact Mass1260.66
IUPAC Name3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate
SMILESCCCN1/C(=C/C=C(/C=C/C2[NH+](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/C74H88N10O7S/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/h11-14,19-20,22-23,26-37,46-48,50,65H,8-10,15-18,21,24-25,38-45,49H2,1-7H3,(H,75,80)(H,76,86)(H,78,85)(H,88,89,90)/b36-30+,53-29-,64-35+/t50-,65?/m0/s1
InChIKeyMGIDJAMDZYVKFM-ZOAGDTRSSA-N
XLogP11.43
TPSA206.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001261.65
LogP ≤ 511.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate (CID 140645076) is 3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is CCCN1/C(=C/C=C(/C=C/C2[NH+](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-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is MGIDJAMDZYVKFM-ZOAGDTRSSA-N. The full InChI is InChI=1S/C74H88N10O7S/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/h11-14,19-20,22-23,26-37,46-48,50,65H,8-10,15-18,21,24-25,38-45,49H2,1-7H3,(H,75,80)(H,76,86)(H,78,85)(H,88,89,90)/b36-30+,53-29-,64-35+/t50-,65?/m0/s1.
What are the key properties of 3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 1261.65 g/mol, XLogP of 11.43, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1E,3Z,5E)-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-dimethyl-2,3-dihydrobenzo[e]indol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 140645076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).