3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide

C38H54IN4O2P — CID 86580405

IUPAC3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCC1(C)/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)N(C)c2ccccc21.[I-]
InChIInChI=1S/C38H54N4O2P.HI/c1-29(2)42(30(3)4)45(44-28-18-26-39)43-27-16-10-15-25-38(7)32-20-12-14-22-34(32)41(9)36(38)24-17-23-35-37(5,6)31-19-11-13-21-33(31)40(35)8;/h11-14,17,19-24,29-30H,10,15-16,18,25,27-28H2,1-9H3;1H/q+1;/p-1
InChIKeyMAKCXYOMZLZGIL-UHFFFAOYSA-M
MW756.75 g/mol
LogP6.40
Rot. Bonds15

About 3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide

3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide (PubChem CID 86580405) has the molecular formula C38H54IN4O2P and a molecular weight of 756.75 g/mol. Its IUPAC name is 3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide.

Molecular Properties

Compound Name3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide
PubChem CID86580405
Molecular FormulaC38H54IN4O2P
Molecular Weight756.75 g/mol
Exact Mass756.30
IUPAC Name3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCC1(C)/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)N(C)c2ccccc21.[I-]
InChIInChI=1S/C38H54N4O2P.HI/c1-29(2)42(30(3)4)45(44-28-18-26-39)43-27-16-10-15-25-38(7)32-20-12-14-22-34(32)41(9)36(38)24-17-23-35-37(5,6)31-19-11-13-21-33(31)40(35)8;/h11-14,17,19-24,29-30H,10,15-16,18,25,27-28H2,1-9H3;1H/q+1;/p-1
InChIKeyMAKCXYOMZLZGIL-UHFFFAOYSA-M
XLogP6.40
TPSA51.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.75
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide?
The IUPAC name of 3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide (CID 86580405) is 3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide.
What is the SMILES notation for 3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide?
The canonical SMILES for 3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide is CC(C)N(C(C)C)P(OCCC#N)OCCCCCC1(C)/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)N(C)c2ccccc21.[I-].
What is the InChIKey of 3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide?
The InChIKey is MAKCXYOMZLZGIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H54N4O2P.HI/c1-29(2)42(30(3)4)45(44-28-18-26-39)43-27-16-10-15-25-38(7)32-20-12-14-22-34(32)41(9)36(38)24-17-23-35-37(5,6)31-19-11-13-21-33(31)40(35)8;/h11-14,17,19-24,29-30H,10,15-16,18,25,27-28H2,1-9H3;1H/q+1;/p-1.
What are the key properties of 3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide?
3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide has a molecular weight of 756.75 g/mol, XLogP of 6.40, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2E)-1,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-3-yl]pentoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile iodide is sourced from PubChem (CID 86580405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).