N-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide

C33H62Br2N2O — CID 173156001

IUPACN-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide
SMILESBr.Br.CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)N(CC)CCN(CC)CC
InChIInChI=1S/C33H60N2O.2BrH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33(36)35(8-4)32-31-34(6-2)7-3;;/h5-18,23-32H2,1-4H3;2*1H
InChIKeyKXINKYISNOCEKQ-UHFFFAOYSA-N
MW662.68 g/mol
LogP9.77
Rot. Bonds24

About N-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide

N-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide (PubChem CID 173156001) has the molecular formula C33H62Br2N2O and a molecular weight of 662.68 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide
PubChem CID173156001
Molecular FormulaC33H62Br2N2O
Molecular Weight662.68 g/mol
Exact Mass660.32
IUPAC NameN-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide
SMILESBr.Br.CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)N(CC)CCN(CC)CC
InChIInChI=1S/C33H60N2O.2BrH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33(36)35(8-4)32-31-34(6-2)7-3;;/h5-18,23-32H2,1-4H3;2*1H
InChIKeyKXINKYISNOCEKQ-UHFFFAOYSA-N
XLogP9.77
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.68
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-N-ethylheptanamide
CID 115610951
N-[2-(diethylamino)ethyl]-N-[3-hydroxy-2-(hydroxymethyl)propyl]nonanamide
CID 170657119
N-ethyl-N-(3-hydroxypropyl)decanamide
CID 115771581
N-ethyl-N-(3-hydroxypropyl)heptanamide
CID 115771582
hexacosa-11,13-diynoic acid
CID 71349846
pentacosa-6,8-diynoic acid
CID 101012403
hentriaconta-12,14-diynoic acid
CID 134916943
octadeca-8,10-diynoic acid
CID 5312666
N,N-diethyloctadecanamide;propan-1-amine;hydrobromide
CID 174816877
heptadeca-6,8-diynoic acid
CID 86161368
nonadeca-10,12-diynoic acid
CID 89160943
N-(3-aminopropyl)-N-ethyldecanamide
CID 65447961

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide (CID 173156001) is N-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide is Br.Br.CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)N(CC)CCN(CC)CC.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide?
The InChIKey is KXINKYISNOCEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N2O.2BrH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33(36)35(8-4)32-31-34(6-2)7-3;;/h5-18,23-32H2,1-4H3;2*1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide?
N-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide has a molecular weight of 662.68 g/mol, XLogP of 9.77, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-ethylpentacosa-10,12-diynamide;dihydrobromide is sourced from PubChem (CID 173156001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).