N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide

C30H54BrN2O4- — CID 21152843

IUPACN-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide
SMILESCCCCCCCCC[N+]1(CCO)CCCCC1.CCCCCCCOc1ccccc1NC(=O)[O-].[Br-]
InChIInChI=1S/C16H34NO.C14H21NO3.BrH/c1-2-3-4-5-6-7-9-12-17(15-16-18)13-10-8-11-14-17;1-2-3-4-5-8-11-18-13-10-7-6-9-12(13)15-14(16)17;/h18H,2-16H2,1H3;6-7,9-10,15H,2-5,8,11H2,1H3,(H,16,17);1H/q+1;;/p-2
InChIKeyRKVOVCPTDAGOIJ-UHFFFAOYSA-L
MW586.68 g/mol
LogP3.53
Rot. Bonds18

About N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide

N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide (PubChem CID 21152843) has the molecular formula C30H54BrN2O4- and a molecular weight of 586.68 g/mol. Its IUPAC name is N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide.

Molecular Properties

Compound NameN-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide
PubChem CID21152843
Molecular FormulaC30H54BrN2O4-
Molecular Weight586.68 g/mol
Exact Mass585.33
IUPAC NameN-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide
SMILESCCCCCCCCC[N+]1(CCO)CCCCC1.CCCCCCCOc1ccccc1NC(=O)[O-].[Br-]
InChIInChI=1S/C16H34NO.C14H21NO3.BrH/c1-2-3-4-5-6-7-9-12-17(15-16-18)13-10-8-11-14-17;1-2-3-4-5-8-11-18-13-10-7-6-9-12(13)15-14(16)17;/h18H,2-16H2,1H3;6-7,9-10,15H,2-5,8,11H2,1H3,(H,16,17);1H/q+1;;/p-2
InChIKeyRKVOVCPTDAGOIJ-UHFFFAOYSA-L
XLogP3.53
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.68
LogP ≤ 53.53
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-prop-2-enylpiperidin-1-ium-1-yl)ethanol;hydrobromide
CID 21152851
N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide
CID 21152866
2-(1-heptylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate bromide
CID 3052810
2-(1-decylpiperidin-1-ium-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3052817
2-(1-butylpiperidin-1-ium-1-yl)ethyl N-(2-pentoxyphenyl)carbamate
CID 3054187
2-(1-hexadecylpyrrolidin-1-ium-1-yl)ethanol
CID 134818001
(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
1-butyl-1-hexylpiperidin-1-ium acetate
CID 171570881
N-[2-[10-(2-acetamidophenoxy)decoxy]phenyl]acetamide
CID 4569719

Frequently Asked Questions

What is the IUPAC name of N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide?
The IUPAC name of N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide (CID 21152843) is N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide.
What is the SMILES notation for N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide?
The canonical SMILES for N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide is CCCCCCCCC[N+]1(CCO)CCCCC1.CCCCCCCOc1ccccc1NC(=O)[O-].[Br-].
What is the InChIKey of N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide?
The InChIKey is RKVOVCPTDAGOIJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H34NO.C14H21NO3.BrH/c1-2-3-4-5-6-7-9-12-17(15-16-18)13-10-8-11-14-17;1-2-3-4-5-8-11-18-13-10-7-6-9-12(13)15-14(16)17;/h18H,2-16H2,1H3;6-7,9-10,15H,2-5,8,11H2,1H3,(H,16,17);1H/q+1;;/p-2.
What are the key properties of N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide?
N-(2-heptoxyphenyl)carbamate;2-(1-nonylpiperidin-1-ium-1-yl)ethanol;bromide has a molecular weight of 586.68 g/mol, XLogP of 3.53, 18 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-nonylpiperidin-1-ium-1-yl)ethanol;bromide is sourced from PubChem (CID 21152843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).