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

C26H49N4+ — CID 5243379

IUPAC[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium
SMILESCC(C)(C)C/N=C1\C=C(NCC(C)(C)C)/C(=[NH+]/CC(C)(C)C)C=C1NCC(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+1/b28-20+,29-21+
InChIKeyDZVSYZVPFRVGOO-IABPKXMJSA-O
MW417.71 g/mol
LogP4.09
Rot. Bonds6

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

[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium (PubChem CID 5243379) has the molecular formula C26H49N4+ and a molecular weight of 417.71 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.

Molecular Properties

Compound Name[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium
PubChem CID5243379
Molecular FormulaC26H49N4+
Molecular Weight417.71 g/mol
Exact Mass417.40
IUPAC Name[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium
SMILESCC(C)(C)C/N=C1\C=C(NCC(C)(C)C)/C(=[NH+]/CC(C)(C)C)C=C1NCC(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+1/b28-20+,29-21+
InChIKeyDZVSYZVPFRVGOO-IABPKXMJSA-O
XLogP4.09
TPSA50.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.71
LogP ≤ 54.09
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'}

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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-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
N-(3-iminobutan-2-yl)-N'-[(Z)-4-iminopent-2-en-3-yl]-2,2-dimethylpropane-1,3-diamine
CID 123523846
2,2-dimethyl-N-(3-methyliminobutan-2-yl)-N'-[(Z)-4-methyliminopent-2-en-3-yl]propane-1,3-diamine
CID 123584431
N-(3-iminobutan-2-yl)-N'-[(E)-4-iminopent-2-en-3-yl]-2,2-dimethylpropane-1,3-diamine
CID 123834501
2,2-dimethyl-N-(3-methyliminobutan-2-yl)-N'-[(E)-4-methyliminopent-2-en-3-yl]propane-1,3-diamine
CID 123882963
strontium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide)
CID 140545988
calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide)
CID 140545992
(Z)-3,3-dimethyl-1-(1,2,3,6-tetrahydropyrazin-5-yl)but-1-en-2-amine
CID 153588224
3,3-dimethyl-N-[(E)-4-methyliminopent-2-en-3-yl]but-1-en-2-amine
CID 167096800

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?
The IUPAC name of [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium (CID 5243379) is [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)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-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium?
The canonical SMILES for [2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium is CC(C)(C)C/N=C1\C=C(NCC(C)(C)C)/C(=[NH+]/CC(C)(C)C)C=C1NCC(C)(C)C.
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?
The InChIKey is DZVSYZVPFRVGOO-IABPKXMJSA-O. 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+1/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?
[2,5-bis(2,2-dimethylpropylamino)-4-(2,2-dimethylpropylimino)cyclohexa-2,5-dien-1-ylidene]-(2,2-dimethylpropyl)azanium has a molecular weight of 417.71 g/mol, XLogP of 4.09, 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 is sourced from PubChem (CID 5243379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).