N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide

C27H51BrN2O — CID 173449514

IUPACN-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide
SMILESBr.CCCCCCCCC(CCNC(=O)C12CC3CC(CC(C3)C1)C2)C(N)(CC)CC
InChIInChI=1S/C27H50N2O.BrH/c1-4-7-8-9-10-11-12-24(27(28,5-2)6-3)13-14-29-25(30)26-18-21-15-22(19-26)17-23(16-21)20-26;/h21-24H,4-20,28H2,1-3H3,(H,29,30);1H
InChIKeyJRDQQWOUELVVFW-UHFFFAOYSA-N
MW499.62 g/mol
LogP7.17
Rot. Bonds14

About N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide

N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide (PubChem CID 173449514) has the molecular formula C27H51BrN2O and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide.

Molecular Properties

Compound NameN-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide
PubChem CID173449514
Molecular FormulaC27H51BrN2O
Molecular Weight499.62 g/mol
Exact Mass498.32
IUPAC NameN-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide
SMILESBr.CCCCCCCCC(CCNC(=O)C12CC3CC(CC(C3)C1)C2)C(N)(CC)CC
InChIInChI=1S/C27H50N2O.BrH/c1-4-7-8-9-10-11-12-24(27(28,5-2)6-3)13-14-29-25(30)26-18-21-15-22(19-26)17-23(16-21)20-26;/h21-24H,4-20,28H2,1-3H3,(H,29,30);1H
InChIKeyJRDQQWOUELVVFW-UHFFFAOYSA-N
XLogP7.17
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(adamantane-1-carbonylamino)propyl-dodecyl-dimethylazanium
CID 54370824
N-heptan-2-yladamantane-1-carboxamide
CID 4093732
N-(3-aminopropyl)adamantane-1-carboxamide
CID 3117359
(2S)-4-(adamantane-1-carbonylamino)-2-hydroxybutanoic acid
CID 107833881
N-[(3S)-3-(adamantane-1-carbonylamino)pentyl]adamantane-1-carboxamide
CID 7418135
3,4-diethylundecan-3-amine;hydrobromide
CID 173157515
1-[3-(2-aminopropan-2-yl)tridecyl]-3-ethylurea;hydrobromide
CID 173449980
2-(adamantane-1-carbonylamino)ethyl-diethylazanium
CID 4997383
1-(1-adamantyl)-3-(4-hydroxydecyl)urea
CID 11772500
N-[(2R)-2-hydroxypropyl]adamantane-1-carboxamide
CID 7106778
3,4-diethylnonan-3-amine;hydrobromide
CID 173157604
7-(adamantane-1-carbonylamino)heptanoic acid
CID 71700197

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide?
The IUPAC name of N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide (CID 173449514) is N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide.
What is the SMILES notation for N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide?
The canonical SMILES for N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide is Br.CCCCCCCCC(CCNC(=O)C12CC3CC(CC(C3)C1)C2)C(N)(CC)CC.
What is the InChIKey of N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide?
The InChIKey is JRDQQWOUELVVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O.BrH/c1-4-7-8-9-10-11-12-24(27(28,5-2)6-3)13-14-29-25(30)26-18-21-15-22(19-26)17-23(16-21)20-26;/h21-24H,4-20,28H2,1-3H3,(H,29,30);1H.
What are the key properties of N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide?
N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide has a molecular weight of 499.62 g/mol, XLogP of 7.17, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminopentan-3-yl)undecyl]adamantane-1-carboxamide;hydrobromide is sourced from PubChem (CID 173449514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).