N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride

C27H52ClN — CID 175492807

IUPACN,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCC1(CN(C)C)C=CC=CC1.Cl
InChIInChI=1S/C27H51N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-27(26-28(2)3)24-21-19-22-25-27;/h19,21-22,24H,4-18,20,23,25-26H2,1-3H3;1H
InChIKeyCDVZUCOXLRWNLX-UHFFFAOYSA-N
MW426.17 g/mol
LogP9.12
Rot. Bonds19

About N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride

N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride (PubChem CID 175492807) has the molecular formula C27H52ClN and a molecular weight of 426.17 g/mol. Its IUPAC name is N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride
PubChem CID175492807
Molecular FormulaC27H52ClN
Molecular Weight426.17 g/mol
Exact Mass425.38
IUPAC NameN,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCC1(CN(C)C)C=CC=CC1.Cl
InChIInChI=1S/C27H51N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-27(26-28(2)3)24-21-19-22-25-27;/h19,21-22,24H,4-18,20,23,25-26H2,1-3H3;1H
InChIKeyCDVZUCOXLRWNLX-UHFFFAOYSA-N
XLogP9.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.17
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-dodecylcyclohexa-2,4-dien-1-yl)methyl]-4,5-dihydroimidazole
CID 160960493
1-[(1-hexadecylcyclohexa-2,4-dien-1-yl)methyl]-3,5-dinitrobenzene
CID 141175624
4-[(1-butylcyclohexa-2,4-dien-1-yl)methyl]pyridine
CID 151759391
1-hexan-2-yl-2-[(1-tridecylcyclohexa-2,4-dien-1-yl)methyl]imidazole
CID 69406244
(1-octylcyclohexa-2,4-dien-1-yl)phosphonic acid
CID 171390693
(3,5-dimethylphenyl)-[2,3,4-trimethyl-1-[(1-octadecylcyclohexa-2,4-dien-1-yl)methyl]cyclopenta-2,4-dien-1-yl]silane
CID 173472985
[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]methanamine
CID 139999917
N-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline
CID 140987019
diethyl 2-[(1-hexylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 140676685
dimethyl 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 137373887
bis(2-methylpropyl) 2-[(1-pentylcyclohexa-2,4-dien-1-yl)methylidene]propanedioate
CID 137373716
(1-butylcyclohexa-2,4-dien-1-yl)phosphonic acid
CID 150403255

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride?
The IUPAC name of N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride (CID 175492807) is N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride.
What is the SMILES notation for N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride?
The canonical SMILES for N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride is CCCCCCCCCCCCCCCCCCC1(CN(C)C)C=CC=CC1.Cl.
What is the InChIKey of N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride?
The InChIKey is CDVZUCOXLRWNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-27(26-28(2)3)24-21-19-22-25-27;/h19,21-22,24H,4-18,20,23,25-26H2,1-3H3;1H.
What are the key properties of N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride?
N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride has a molecular weight of 426.17 g/mol, XLogP of 9.12, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(1-octadecylcyclohexa-2,4-dien-1-yl)methanamine;hydrochloride is sourced from PubChem (CID 175492807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).