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

C26H50N4+2 — CID 5243381

IUPAC[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium
SMILESCC(C)(C)CNC1=C/C(=[NH+]\CC(C)(C)C)C(NCC(C)(C)C)=C/C1=[NH+]\CC(C)(C)C
InChIInChI=1S/C26H48N4/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/p+2/b28-20+,29-21+
InChIKeyDZVSYZVPFRVGOO-IABPKXMJSA-P
MW418.71 g/mol
LogP2.17
Rot. Bonds6

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

[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium (PubChem CID 5243381) has the molecular formula C26H50N4+2 and a molecular weight of 418.71 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.

Molecular Properties

Compound Name[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium
PubChem CID5243381
Molecular FormulaC26H50N4+2
Molecular Weight418.71 g/mol
Exact Mass418.40
IUPAC Name[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium
SMILESCC(C)(C)CNC1=C/C(=[NH+]\CC(C)(C)C)C(NCC(C)(C)C)=C/C1=[NH+]\CC(C)(C)C
InChIInChI=1S/C26H48N4/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/p+2/b28-20+,29-21+
InChIKeyDZVSYZVPFRVGOO-IABPKXMJSA-P
XLogP2.17
TPSA52.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.71
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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'}

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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?
The IUPAC name of [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium (CID 5243381) is [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium.
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?
The canonical SMILES for [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium is CC(C)(C)CNC1=C/C(=[NH+]\CC(C)(C)C)C(NCC(C)(C)C)=C/C1=[NH+]\CC(C)(C)C.
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?
The InChIKey is DZVSYZVPFRVGOO-IABPKXMJSA-P. The full InChI is InChI=1S/C26H48N4/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/p+2/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?
[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylazaniumylidene)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium has a molecular weight of 418.71 g/mol, XLogP of 2.17, 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 is sourced from PubChem (CID 5243381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).