bis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium

C48H68N7O7+ — CID 90376537

IUPACbis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium
SMILESCC1CN(C(=O)c2cn(CC3CCCCC3)c3c(OCCO[N+](=O)OCCOc4cccc5c(C(=O)N6CCN(C)C(C)C6)cn(CC6CCCCC6)c45)cccc23)CCN1C
InChIInChI=1S/C48H68N7O7/c1-35-29-51(23-21-49(35)3)47(56)41-33-53(31-37-13-7-5-8-14-37)45-39(41)17-11-19-43(45)59-25-27-61-55(58)62-28-26-60-44-20-12-18-40-42(48(57)52-24-22-50(4)36(2)30-52)34-54(46(40)44)32-38-15-9-6-10-16-38/h11-12,17-20,33-38H,5-10,13-16,21-32H2,1-4H3/q+1
InChIKeyMDZGNFPNGLQAGC-UHFFFAOYSA-N
MW855.11 g/mol
LogP7.41
Rot. Bonds16

About bis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium

bis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium (PubChem CID 90376537) has the molecular formula C48H68N7O7+ and a molecular weight of 855.11 g/mol. Its IUPAC name is bis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium.

Molecular Properties

Compound Namebis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium
PubChem CID90376537
Molecular FormulaC48H68N7O7+
Molecular Weight855.11 g/mol
Exact Mass854.52
IUPAC Namebis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium
SMILESCC1CN(C(=O)c2cn(CC3CCCCC3)c3c(OCCO[N+](=O)OCCOc4cccc5c(C(=O)N6CCN(C)C(C)C6)cn(CC6CCCCC6)c45)cccc23)CCN1C
InChIInChI=1S/C48H68N7O7/c1-35-29-51(23-21-49(35)3)47(56)41-33-53(31-37-13-7-5-8-14-37)45-39(41)17-11-19-43(45)59-25-27-61-55(58)62-28-26-60-44-20-12-18-40-42(48(57)52-24-22-50(4)36(2)30-52)34-54(46(40)44)32-38-15-9-6-10-16-38/h11-12,17-20,33-38H,5-10,13-16,21-32H2,1-4H3/q+1
InChIKeyMDZGNFPNGLQAGC-UHFFFAOYSA-N
XLogP7.41
TPSA113.96 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.11
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium?
The IUPAC name of bis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium (CID 90376537) is bis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium.
What is the SMILES notation for bis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium?
The canonical SMILES for bis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium is CC1CN(C(=O)c2cn(CC3CCCCC3)c3c(OCCO[N+](=O)OCCOc4cccc5c(C(=O)N6CCN(C)C(C)C6)cn(CC6CCCCC6)c45)cccc23)CCN1C.
What is the InChIKey of bis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium?
The InChIKey is MDZGNFPNGLQAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N7O7/c1-35-29-51(23-21-49(35)3)47(56)41-33-53(31-37-13-7-5-8-14-37)45-39(41)17-11-19-43(45)59-25-27-61-55(58)62-28-26-60-44-20-12-18-40-42(48(57)52-24-22-50(4)36(2)30-52)34-54(46(40)44)32-38-15-9-6-10-16-38/h11-12,17-20,33-38H,5-10,13-16,21-32H2,1-4H3/q+1.
What are the key properties of bis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium?
bis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium has a molecular weight of 855.11 g/mol, XLogP of 7.41, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[1-(cyclohexylmethyl)-3-(3,4-dimethylpiperazine-1-carbonyl)indol-7-yl]oxyethoxy]-oxoazanium is sourced from PubChem (CID 90376537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).