(4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium

C94H144N16O7S2+6 — CID 91454720

IUPAC(4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium
SMILESC=Nc1ccc(N=[NH2+])c(S(=O)OCCCCCCCC)c1.CCCCCCN(CCCCCC)OCc1ccc(N=[NH2+])c(OCCCC)c1.CCCCCCOc1cc(SOON(CCCC)CCCC)ccc1N=[NH2+].Cc1ccc(N=[NH2+])c(C)c1.[NH2+]=Nc1ccc(Cc2ccccc2)cc1.[NH2+]=Nc1ccc(N2CCCCC2)c2ccccc12
InChIInChI=1S/C23H41N3O2.C20H35N3O3S.C15H23N3O2S.C15H17N3.C13H12N2.C8H10N2/c1-4-7-10-12-16-26(17-13-11-8-5-2)28-20-21-14-15-22(25-24)23(19-21)27-18-9-6-3;1-4-7-10-11-16-24-20-17-18(12-13-19(20)22-21)27-26-25-23(14-8-5-2)15-9-6-3;1-3-4-5-6-7-8-11-20-21(19)15-12-13(17-2)9-10-14(15)18-16;16-17-14-8-9-15(18-10-4-1-5-11-18)13-7-3-2-6-12(13)14;14-15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-6-3-4-8(10-9)7(2)5-6/h14-15,19,24H,4-13,16-18,20H2,1-3H3;12-13,17,21H,4-11,14-16H2,1-3H3;9-10,12,16H,2-8,11H2,1H3;2-3,6-9,16H,1,4-5,10-11H2;1-9,14H,10H2;3-5,9H,1-2H3/p+6
InChIKeyJQUAVTATCXWBGD-UHFFFAOYSA-T
MW1674.42 g/mol
LogP20.06
Rot. Bonds52

About (4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium

(4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium (PubChem CID 91454720) has the molecular formula C94H144N16O7S2+6 and a molecular weight of 1674.42 g/mol. Its IUPAC name is (4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium.

Molecular Properties

Compound Name(4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium
PubChem CID91454720
Molecular FormulaC94H144N16O7S2+6
Molecular Weight1674.42 g/mol
Exact Mass1673.08
IUPAC Name(4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium
SMILESC=Nc1ccc(N=[NH2+])c(S(=O)OCCCCCCCC)c1.CCCCCCN(CCCCCC)OCc1ccc(N=[NH2+])c(OCCCC)c1.CCCCCCOc1cc(SOON(CCCC)CCCC)ccc1N=[NH2+].Cc1ccc(N=[NH2+])c(C)c1.[NH2+]=Nc1ccc(Cc2ccccc2)cc1.[NH2+]=Nc1ccc(N2CCCCC2)c2ccccc12
InChIInChI=1S/C23H41N3O2.C20H35N3O3S.C15H23N3O2S.C15H17N3.C13H12N2.C8H10N2/c1-4-7-10-12-16-26(17-13-11-8-5-2)28-20-21-14-15-22(25-24)23(19-21)27-18-9-6-3;1-4-7-10-11-16-24-20-17-18(12-13-19(20)22-21)27-26-25-23(14-8-5-2)15-9-6-3;1-3-4-5-6-7-8-11-20-21(19)15-12-13(17-2)9-10-14(15)18-16;16-17-14-8-9-15(18-10-4-1-5-11-18)13-7-3-2-6-12(13)14;14-15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-6-3-4-8(10-9)7(2)5-6/h14-15,19,24H,4-13,16-18,20H2,1-3H3;12-13,17,21H,4-11,14-16H2,1-3H3;9-10,12,16H,2-8,11H2,1H3;2-3,6-9,16H,1,4-5,10-11H2;1-9,14H,10H2;3-5,9H,1-2H3/p+6
InChIKeyJQUAVTATCXWBGD-UHFFFAOYSA-T
XLogP20.06
TPSA322.23 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds52
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001674.42
LogP ≤ 520.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium?
The IUPAC name of (4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium (CID 91454720) is (4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium.
What is the SMILES notation for (4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium?
The canonical SMILES for (4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium is C=Nc1ccc(N=[NH2+])c(S(=O)OCCCCCCCC)c1.CCCCCCN(CCCCCC)OCc1ccc(N=[NH2+])c(OCCCC)c1.CCCCCCOc1cc(SOON(CCCC)CCCC)ccc1N=[NH2+].Cc1ccc(N=[NH2+])c(C)c1.[NH2+]=Nc1ccc(Cc2ccccc2)cc1.[NH2+]=Nc1ccc(N2CCCCC2)c2ccccc12.
What is the InChIKey of (4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium?
The InChIKey is JQUAVTATCXWBGD-UHFFFAOYSA-T. The full InChI is InChI=1S/C23H41N3O2.C20H35N3O3S.C15H23N3O2S.C15H17N3.C13H12N2.C8H10N2/c1-4-7-10-12-16-26(17-13-11-8-5-2)28-20-21-14-15-22(25-24)23(19-21)27-18-9-6-3;1-4-7-10-11-16-24-20-17-18(12-13-19(20)22-21)27-26-25-23(14-8-5-2)15-9-6-3;1-3-4-5-6-7-8-11-20-21(19)15-12-13(17-2)9-10-14(15)18-16;16-17-14-8-9-15(18-10-4-1-5-11-18)13-7-3-2-6-12(13)14;14-15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;1-6-3-4-8(10-9)7(2)5-6/h14-15,19,24H,4-13,16-18,20H2,1-3H3;12-13,17,21H,4-11,14-16H2,1-3H3;9-10,12,16H,2-8,11H2,1H3;2-3,6-9,16H,1,4-5,10-11H2;1-9,14H,10H2;3-5,9H,1-2H3/p+6.
What are the key properties of (4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium?
(4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium has a molecular weight of 1674.42 g/mol, XLogP of 20.06, 52 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium is sourced from PubChem (CID 91454720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).