3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium

C58H101N9O+2 — CID 71604366

IUPAC3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium
SMILESCC[N+](CC)(CC)CCC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NCCCN(CCCN)CCCCCCCCN(CCCN)CCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C58H100N9O/c1-8-67(9-2,10-3)49-29-48-66-53-33-20-18-31-51(53)58(6,7)55(66)35-24-34-54-57(4,5)50-30-17-19-32-52(50)65(54)47-23-15-16-36-56(68)62-40-28-46-64(45-27-39-61)42-22-14-12-11-13-21-41-63(43-25-37-59)44-26-38-60/h17-20,24,30-35H,8-16,21-23,25-29,36-49,59-61H2,1-7H3/q+1/p+1
InChIKeyKDYSOBLJNKNKFU-UHFFFAOYSA-O
MW940.51 g/mol
LogP9.62
Rot. Bonds37

About 3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium

3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium (PubChem CID 71604366) has the molecular formula C58H101N9O+2 and a molecular weight of 940.51 g/mol. Its IUPAC name is 3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium.

Molecular Properties

Compound Name3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium
PubChem CID71604366
Molecular FormulaC58H101N9O+2
Molecular Weight940.51 g/mol
Exact Mass939.81
IUPAC Name3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium
SMILESCC[N+](CC)(CC)CCC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NCCCN(CCCN)CCCCCCCCN(CCCN)CCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C58H100N9O/c1-8-67(9-2,10-3)49-29-48-66-53-33-20-18-31-51(53)58(6,7)55(66)35-24-34-54-57(4,5)50-30-17-19-32-52(50)65(54)47-23-15-16-36-56(68)62-40-28-46-64(45-27-39-61)42-22-14-12-11-13-21-41-63(43-25-37-59)44-26-38-60/h17-20,24,30-35H,8-16,21-23,25-29,36-49,59-61H2,1-7H3/q+1/p+1
InChIKeyKDYSOBLJNKNKFU-UHFFFAOYSA-O
XLogP9.62
TPSA119.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.51
LogP ≤ 59.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium with MolForge

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Related Compounds

3-[2-[(E,3E)-3-[1-(3-aminopropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium
CID 59875158
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
3-aminopropyl-[3-[3-[2-[(E,3E)-3-(1-ethyl-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propanoylamino]propyl]-dimethylazanium
CID 59875182
N-(6-aminohexyl)-6-[3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanamide
CID 178184395
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-[(2E)-3,3-dimethyl-2-[(2E,4E,6E)-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanamide
CID 88529396
N-ethyl-6-[2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanamide
CID 59027358
(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
6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 112758622
6-[2-[3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 175153013
4-[(2E)-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 10394977
6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide
CID 174076524

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium?
The IUPAC name of 3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium (CID 71604366) is 3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium.
What is the SMILES notation for 3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium?
The canonical SMILES for 3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium is CC[N+](CC)(CC)CCC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NCCCN(CCCN)CCCCCCCCN(CCCN)CCCN)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of 3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium?
The InChIKey is KDYSOBLJNKNKFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H100N9O/c1-8-67(9-2,10-3)49-29-48-66-53-33-20-18-31-51(53)58(6,7)55(66)35-24-34-54-57(4,5)50-30-17-19-32-52(50)65(54)47-23-15-16-36-56(68)62-40-28-46-64(45-27-39-61)42-22-14-12-11-13-21-41-63(43-25-37-59)44-26-38-60/h17-20,24,30-35H,8-16,21-23,25-29,36-49,59-61H2,1-7H3/q+1/p+1.
What are the key properties of 3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium?
3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium has a molecular weight of 940.51 g/mol, XLogP of 9.62, 37 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E,3E)-3-[1-[6-[3-[3-aminopropyl-[8-[bis(3-aminopropyl)amino]octyl]amino]propylamino]-6-oxohexyl]-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-1-yl]propyl-triethylazanium is sourced from PubChem (CID 71604366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).