N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide

C22H39BrN2O4 — CID 21152866

IUPACN-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide
SMILESBr.CCCCCCCOc1ccccc1NC(=O)[O-].C[N+]1(CCO)CCCCC1
InChIInChI=1S/C14H21NO3.C8H18NO.BrH/c1-2-3-4-5-8-11-18-13-10-7-6-9-12(13)15-14(16)17;1-9(7-8-10)5-3-2-4-6-9;/h6-7,9-10,15H,2-5,8,11H2,1H3,(H,16,17);10H,2-8H2,1H3;1H/q;+1;/p-1
InChIKeyJDHULXSRDHIAAC-UHFFFAOYSA-M
MW475.47 g/mol
LogP3.98
Rot. Bonds10

About N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide

N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide (PubChem CID 21152866) has the molecular formula C22H39BrN2O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide.

Molecular Properties

Compound NameN-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide
PubChem CID21152866
Molecular FormulaC22H39BrN2O4
Molecular Weight475.47 g/mol
Exact Mass474.21
IUPAC NameN-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide
SMILESBr.CCCCCCCOc1ccccc1NC(=O)[O-].C[N+]1(CCO)CCCCC1
InChIInChI=1S/C14H21NO3.C8H18NO.BrH/c1-2-3-4-5-8-11-18-13-10-7-6-9-12(13)15-14(16)17;1-9(7-8-10)5-3-2-4-6-9;/h6-7,9-10,15H,2-5,8,11H2,1H3,(H,16,17);10H,2-8H2,1H3;1H/q;+1;/p-1
InChIKeyJDHULXSRDHIAAC-UHFFFAOYSA-M
XLogP3.98
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
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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Related Compounds

N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;bromide
CID 21152865
N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide
CID 21152843
N-(2-heptoxyphenyl)carbamate;2-(1-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide
CID 21152851
2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3052817
2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide
CID 3052810
2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
CID 3054187
(2-heptoxyphenyl)carbamic acid;2-pyrrolidin-1-ylethanol;hydrochloride
CID 21124995
1,3-bis(2-butoxyphenyl)urea
CID 17170447
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
N-[2-[10-(2-acetamidophenoxy)decoxy]phenyl]acetamide
CID 4569719
N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide
CID 162679174
2-(azepan-1-yl)ethyl N-(2-pentoxyphenyl)carbamate;hydrochloride
CID 138400224

Frequently Asked Questions

What is the IUPAC name of N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide?
The IUPAC name of N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide (CID 21152866) is N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide.
What is the SMILES notation for N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide?
The canonical SMILES for N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide is Br.CCCCCCCOc1ccccc1NC(=O)[O-].C[N+]1(CCO)CCCCC1.
What is the InChIKey of N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide?
The InChIKey is JDHULXSRDHIAAC-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21NO3.C8H18NO.BrH/c1-2-3-4-5-8-11-18-13-10-7-6-9-12(13)15-14(16)17;1-9(7-8-10)5-3-2-4-6-9;/h6-7,9-10,15H,2-5,8,11H2,1H3,(H,16,17);10H,2-8H2,1H3;1H/q;+1;/p-1.
What are the key properties of N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide?
N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide has a molecular weight of 475.47 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide is sourced from PubChem (CID 21152866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).