N-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine

C28H29N4O+ — CID 135459149

IUPACN-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine
SMILESCCc1ccc2oc(-c3ccc(C(C)(C)C)cc3)cc(=NNc3[nH]c4ccccc4[nH+]3)c2c1
InChIInChI=1S/C28H28N4O/c1-5-18-10-15-25-21(16-18)24(31-32-27-29-22-8-6-7-9-23(22)30-27)17-26(33-25)19-11-13-20(14-12-19)28(2,3)4/h6-17H,5H2,1-4H3,(H2,29,30,32)/p+1
InChIKeyTYDDYBCRHQHUME-UHFFFAOYSA-O
MW437.57 g/mol
LogP6.18
Rot. Bonds4

About N-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine

N-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine (PubChem CID 135459149) has the molecular formula C28H29N4O+ and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine.

Molecular Properties

Compound NameN-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine
PubChem CID135459149
Molecular FormulaC28H29N4O+
Molecular Weight437.57 g/mol
Exact Mass437.23
IUPAC NameN-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine
SMILESCCc1ccc2oc(-c3ccc(C(C)(C)C)cc3)cc(=NNc3[nH]c4ccccc4[nH+]3)c2c1
InChIInChI=1S/C28H28N4O/c1-5-18-10-15-25-21(16-18)24(31-32-27-29-22-8-6-7-9-23(22)30-27)17-26(33-25)19-11-13-20(14-12-19)28(2,3)4/h6-17H,5H2,1-4H3,(H2,29,30,32)/p+1
InChIKeyTYDDYBCRHQHUME-UHFFFAOYSA-O
XLogP6.18
TPSA67.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine?
The IUPAC name of N-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine (CID 135459149) is N-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine.
What is the SMILES notation for N-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine?
The canonical SMILES for N-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine is CCc1ccc2oc(-c3ccc(C(C)(C)C)cc3)cc(=NNc3[nH]c4ccccc4[nH+]3)c2c1.
What is the InChIKey of N-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine?
The InChIKey is TYDDYBCRHQHUME-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28N4O/c1-5-18-10-15-25-21(16-18)24(31-32-27-29-22-8-6-7-9-23(22)30-27)17-26(33-25)19-11-13-20(14-12-19)28(2,3)4/h6-17H,5H2,1-4H3,(H2,29,30,32)/p+1.
What are the key properties of N-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine?
N-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine has a molecular weight of 437.57 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-tert-butylphenyl)-6-ethylchromen-4-ylidene]amino]-1H-benzimidazol-3-ium-2-amine is sourced from PubChem (CID 135459149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).