[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride

C29H53Cl11N4 — CID 139119793

IUPAC[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride
SMILESCC(C)(C)CNC1=C/C(=[NH+]\CC(C)(C)C)C(NCC(C)(C)C)=C/C1=[NH+]\CC(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[Cl-].[Cl-]
InChIInChI=1S/C26H48N4.3CHCl3.2ClH/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;3*2-1(3)4;;/h13-14,27,30H,15-18H2,1-12H3;3*1H;2*1H/b28-20+,29-21+;;;;;
InChIKeyJGDMAOIHGKFVBC-BNYJPMDASA-N
MW847.75 g/mol
LogP2.14
Rot. Bonds6

About [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride

[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride (PubChem CID 139119793) has the molecular formula C29H53Cl11N4 and a molecular weight of 847.75 g/mol. Its IUPAC name is [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride.

Molecular Properties

Compound Name[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride
PubChem CID139119793
Molecular FormulaC29H53Cl11N4
Molecular Weight847.75 g/mol
Exact Mass842.08
IUPAC Name[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride
SMILESCC(C)(C)CNC1=C/C(=[NH+]\CC(C)(C)C)C(NCC(C)(C)C)=C/C1=[NH+]\CC(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[Cl-].[Cl-]
InChIInChI=1S/C26H48N4.3CHCl3.2ClH/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;3*2-1(3)4;;/h13-14,27,30H,15-18H2,1-12H3;3*1H;2*1H/b28-20+,29-21+;;;;;
InChIKeyJGDMAOIHGKFVBC-BNYJPMDASA-N
XLogP2.14
TPSA52.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500847.75
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,5-Bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium chloride
CID 139119792
[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

Frequently Asked Questions

What is the IUPAC name of [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride?
The IUPAC name of [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride (CID 139119793) is [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride.
What is the SMILES notation for [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride?
The canonical SMILES for [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride is CC(C)(C)CNC1=C/C(=[NH+]\CC(C)(C)C)C(NCC(C)(C)C)=C/C1=[NH+]\CC(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[Cl-].[Cl-].
What is the InChIKey of [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride?
The InChIKey is JGDMAOIHGKFVBC-BNYJPMDASA-N. The full InChI is InChI=1S/C26H48N4.3CHCl3.2ClH/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;3*2-1(3)4;;/h13-14,27,30H,15-18H2,1-12H3;3*1H;2*1H/b28-20+,29-21+;;;;;.
What are the key properties of [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride?
[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride has a molecular weight of 847.75 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium;chloroform;dichloride is sourced from PubChem (CID 139119793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).