1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide

C32H69BrN2O2 — CID 174106439

IUPAC1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide
SMILESBr.CCCCCCCCCCCCOC(N)(OCCCCCCCCCCCC)C(C)(C)CCCCN
InChIInChI=1S/C32H68N2O2.BrH/c1-5-7-9-11-13-15-17-19-21-25-29-35-32(34,31(3,4)27-23-24-28-33)36-30-26-22-20-18-16-14-12-10-8-6-2;/h5-30,33-34H2,1-4H3;1H
InChIKeyOIBSCUANNVQPSF-UHFFFAOYSA-N
MW593.82 g/mol
LogP10.21
Rot. Bonds29

About 1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide

1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide (PubChem CID 174106439) has the molecular formula C32H69BrN2O2 and a molecular weight of 593.82 g/mol. Its IUPAC name is 1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide.

Molecular Properties

Compound Name1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide
PubChem CID174106439
Molecular FormulaC32H69BrN2O2
Molecular Weight593.82 g/mol
Exact Mass592.45
IUPAC Name1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide
SMILESBr.CCCCCCCCCCCCOC(N)(OCCCCCCCCCCCC)C(C)(C)CCCCN
InChIInChI=1S/C32H68N2O2.BrH/c1-5-7-9-11-13-15-17-19-21-25-29-35-32(34,31(3,4)27-23-24-28-33)36-30-26-22-20-18-16-14-12-10-8-6-2;/h5-30,33-34H2,1-4H3;1H
InChIKeyOIBSCUANNVQPSF-UHFFFAOYSA-N
XLogP10.21
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.82
LogP ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-decoxydecane-1,1-diamine
CID 87410137
9-heptoxy-9-methylhenicosane
CID 91127088
N'-(1,1-dihexoxyethyl)pentane-1,5-diamine
CID 134503579
pentadecan-1-amine;hydrobromide
CID 173087623
tetracosan-1-amine;hydrobromide
CID 175600580
16-(10-fluorodecoxy)-16-methylhentriacontane
CID 139714709
2-dodecoxy-2-methyltetradecane
CID 158074564
4-nonoxybutan-1-amine
CID 139664551
4,4-dimethyltridecan-1-amine
CID 172686024
4-pentadecylheptane-1,4,7-triamine
CID 156536321
calcium;hexan-1-amine;difluoride
CID 160795934
decan-1-amine;hexan-1-amine
CID 162216125

Frequently Asked Questions

What is the IUPAC name of 1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide?
The IUPAC name of 1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide (CID 174106439) is 1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide.
What is the SMILES notation for 1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide?
The canonical SMILES for 1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide is Br.CCCCCCCCCCCCOC(N)(OCCCCCCCCCCCC)C(C)(C)CCCCN.
What is the InChIKey of 1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide?
The InChIKey is OIBSCUANNVQPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68N2O2.BrH/c1-5-7-9-11-13-15-17-19-21-25-29-35-32(34,31(3,4)27-23-24-28-33)36-30-26-22-20-18-16-14-12-10-8-6-2;/h5-30,33-34H2,1-4H3;1H.
What are the key properties of 1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide?
1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide has a molecular weight of 593.82 g/mol, XLogP of 10.21, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-didodecoxy-2,2-dimethylhexane-1,6-diamine;hydrobromide is sourced from PubChem (CID 174106439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).