4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate

C40H58N4O2+2 — CID 159286039

IUPAC4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate
SMILESCC1(C)C(=CC=C(C=CC2=[N+](CCC[N+](C)(C)C)c3ccccc3C2(C)C)CCC(=O)[O-])N(CCC[N+](C)(C)C)c2ccccc21
InChIInChI=1S/C40H58N4O2/c1-39(2)32-17-11-13-19-34(32)41(27-15-29-43(5,6)7)36(39)24-21-31(23-26-38(45)46)22-25-37-40(3,4)33-18-12-14-20-35(33)42(37)28-16-30-44(8,9)10/h11-14,17-22,24-25H,15-16,23,26-30H2,1-10H3/q+2
InChIKeyKZNCFWQZPOUGTO-UHFFFAOYSA-N
MW626.93 g/mol
LogP5.95
Rot. Bonds14

About 4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate

4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate (PubChem CID 159286039) has the molecular formula C40H58N4O2+2 and a molecular weight of 626.93 g/mol. Its IUPAC name is 4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate.

Molecular Properties

Compound Name4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate
PubChem CID159286039
Molecular FormulaC40H58N4O2+2
Molecular Weight626.93 g/mol
Exact Mass626.45
IUPAC Name4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate
SMILESCC1(C)C(=CC=C(C=CC2=[N+](CCC[N+](C)(C)C)c3ccccc3C2(C)C)CCC(=O)[O-])N(CCC[N+](C)(C)C)c2ccccc21
InChIInChI=1S/C40H58N4O2/c1-39(2)32-17-11-13-19-34(32)41(27-15-29-43(5,6)7)36(39)24-21-31(23-26-38(45)46)22-25-37-40(3,4)33-18-12-14-20-35(33)42(37)28-16-30-44(8,9)10/h11-14,17-22,24-25H,15-16,23,26-30H2,1-10H3/q+2
InChIKeyKZNCFWQZPOUGTO-UHFFFAOYSA-N
XLogP5.95
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.93
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2E)-2-[(E)-3-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 66572098
(E,6E)-4-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethylindol-2-ylidene)hex-4-en-1-amine
CID 122534708
6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 171364034
6-[2-[(2E)-2-[5-[(E)-2-[1-(5-carboxylatopentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-chloro-1,1-dimethyl-2,6-dihydropyridin-1-ium-3-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoate
CID 171378410
3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 122534681
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
5-[(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]pentyl-triethylazanium
CID 163520039
(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 6913098
2-[3-(3,3-dimethyl-1-tetradecylindol-2-ylidene)prop-1-enyl]-1-docosyl-3,3-dimethylindol-1-ium
CID 172916040
3-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-(2-carboxyethyl)phenyl]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl-trimethylazanium
CID 122536665
3-[2-[3-[4-(2-carboxyethyl)phenyl]-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
CID 123241329
3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-[4-(3-oxobutyl)phenyl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
CID 176945605

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate?
The IUPAC name of 4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate (CID 159286039) is 4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate.
What is the SMILES notation for 4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate?
The canonical SMILES for 4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate is CC1(C)C(=CC=C(C=CC2=[N+](CCC[N+](C)(C)C)c3ccccc3C2(C)C)CCC(=O)[O-])N(CCC[N+](C)(C)C)c2ccccc21.
What is the InChIKey of 4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate?
The InChIKey is KZNCFWQZPOUGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N4O2/c1-39(2)32-17-11-13-19-34(32)41(27-15-29-43(5,6)7)36(39)24-21-31(23-26-38(45)46)22-25-37-40(3,4)33-18-12-14-20-35(33)42(37)28-16-30-44(8,9)10/h11-14,17-22,24-25H,15-16,23,26-30H2,1-10H3/q+2.
What are the key properties of 4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate?
4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate has a molecular weight of 626.93 g/mol, XLogP of 5.95, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]-6-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-2-ylidene]hex-4-enoate is sourced from PubChem (CID 159286039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).