ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium

C48H84N4O4+2 — CID 10996738

IUPACethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium
SMILESCC[N+](C)(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC
InChIInChI=1S/C48H84N4O4/c1-11-51(7,39-43-29-21-23-31-45(43)55-9)37-27-17-19-33-47(53)49(41(3)4)35-25-15-13-14-16-26-36-50(42(5)6)48(54)34-20-18-28-38-52(8,12-2)40-44-30-22-24-32-46(44)56-10/h21-24,29-32,41-42H,11-20,25-28,33-40H2,1-10H3/q+2
InChIKeyZWGYIQCSZDFZQV-UHFFFAOYSA-N
MW781.22 g/mol
LogP10.27
Rot. Bonds31

About ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium

ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium (PubChem CID 10996738) has the molecular formula C48H84N4O4+2 and a molecular weight of 781.22 g/mol. Its IUPAC name is ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Nameethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium
PubChem CID10996738
Molecular FormulaC48H84N4O4+2
Molecular Weight781.22 g/mol
Exact Mass780.65
IUPAC Nameethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium
SMILESCC[N+](C)(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC
InChIInChI=1S/C48H84N4O4/c1-11-51(7,39-43-29-21-23-31-45(43)55-9)37-27-17-19-33-47(53)49(41(3)4)35-25-15-13-14-16-26-36-50(42(5)6)48(54)34-20-18-28-38-52(8,12-2)40-44-30-22-24-32-46(44)56-10/h21-24,29-32,41-42H,11-20,25-28,33-40H2,1-10H3/q+2
InChIKeyZWGYIQCSZDFZQV-UHFFFAOYSA-N
XLogP10.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.22
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium (CID 10996738) is ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium is CC[N+](C)(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC.
What is the InChIKey of ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
The InChIKey is ZWGYIQCSZDFZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H84N4O4/c1-11-51(7,39-43-29-21-23-31-45(43)55-9)37-27-17-19-33-47(53)49(41(3)4)35-25-15-13-14-16-26-36-50(42(5)6)48(54)34-20-18-28-38-52(8,12-2)40-44-30-22-24-32-46(44)56-10/h21-24,29-32,41-42H,11-20,25-28,33-40H2,1-10H3/q+2.
What are the key properties of ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium?
ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium has a molecular weight of 781.22 g/mol, XLogP of 10.27, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[6-[8-[6-[ethyl-[(2-methoxyphenyl)methyl]-methylazaniumyl]hexanoyl-propan-2-ylamino]octyl-propan-2-ylamino]-6-oxohexyl]-[(2-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 10996738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).