[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride

C26H49ClN4 — CID 139119792

IUPAC[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride
SMILESCC(C)(C)C/N=C1\C=C(NCC(C)(C)C)/C(=[NH+]/CC(C)(C)C)C=C1NCC(C)(C)C.[Cl-]
InChIInChI=1S/C26H48N4.ClH/c1-23(2,3)15-27-19-13-21(29-17-25(7,8)9)22(30-18-26(10,11)12)14-20(19)28-16-24(4,5)6;/h13-14,27,30H,15-18H2,1-12H3;1H/b28-20+,29-21+;
InChIKeyLJXONQLURNSXRM-SUEDXHKUSA-N
MW453.16 g/mol
LogP1.10
Rot. Bonds6

About [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride

[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride (PubChem CID 139119792) has the molecular formula C26H49ClN4 and a molecular weight of 453.16 g/mol. Its IUPAC name is [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride.

Molecular Properties

Compound Name[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride
PubChem CID139119792
Molecular FormulaC26H49ClN4
Molecular Weight453.16 g/mol
Exact Mass452.36
IUPAC Name[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride
SMILESCC(C)(C)C/N=C1\C=C(NCC(C)(C)C)/C(=[NH+]/CC(C)(C)C)C=C1NCC(C)(C)C.[Cl-]
InChIInChI=1S/C26H48N4.ClH/c1-23(2,3)15-27-19-13-21(29-17-25(7,8)9)22(30-18-26(10,11)12)14-20(19)28-16-24(4,5)6;/h13-14,27,30H,15-18H2,1-12H3;1H/b28-20+,29-21+;
InChIKeyLJXONQLURNSXRM-SUEDXHKUSA-N
XLogP1.10
TPSA50.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.16
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,5-Bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride
CID 139119793
1-N,4-N-dibutyl-3,6-bis(butylimino)cyclohexa-1,4-diene-1,4-diamine
CID 168305490
1-N,4-N-dimethyl-3,6-bis(methylimino)cyclohexa-1,4-diene-1,4-diamine
CID 85893952
2,2-dimethyl-N-(3-methyliminobutan-2-yl)-N'-[(Z)-4-methyliminopent-2-en-3-yl]propane-1,3-diamine
CID 123584431
2,2-dimethyl-N-(3-methyliminobutan-2-yl)-N'-[(E)-4-methyliminopent-2-en-3-yl]propane-1,3-diamine
CID 123882963
(Z)-3,3-dimethyl-1-(1,2,3,6-tetrahydropyrazin-5-yl)but-1-en-2-amine
CID 153588224
copper bis(N-ethyl-4-ethyliminopent-2-en-2-amine)
CID 173341709
[2,5-Bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium
CID 5243379
1-N,4-N-bis(2,2-dimethylpropyl)-3,6-bis(2,2-dimethylpropylimino)cyclohexa-1,4-diene-1,4-diamine
CID 5243380
[2,5-Bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium
CID 5243381
1-N,4-N-diethyl-3,6-bis(ethylimino)cyclohexa-1,4-diene-1,4-diamine
CID 85893958
1-N,4-N-dipropyl-3,6-bis(propylimino)cyclohexa-1,4-diene-1,4-diamine
CID 101267158

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride?
The IUPAC name of [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride (CID 139119792) is [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride.
What is the SMILES notation for [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride?
The canonical SMILES for [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride is CC(C)(C)C/N=C1\C=C(NCC(C)(C)C)/C(=[NH+]/CC(C)(C)C)C=C1NCC(C)(C)C.[Cl-].
What is the InChIKey of [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride?
The InChIKey is LJXONQLURNSXRM-SUEDXHKUSA-N. The full InChI is InChI=1S/C26H48N4.ClH/c1-23(2,3)15-27-19-13-21(29-17-25(7,8)9)22(30-18-26(10,11)12)14-20(19)28-16-24(4,5)6;/h13-14,27,30H,15-18H2,1-12H3;1H/b28-20+,29-21+;.
What are the key properties of [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride?
[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride has a molecular weight of 453.16 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride is sourced from PubChem (CID 139119792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).