[amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium

C29H37N6O3+3 — CID 117072048

IUPAC[amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium
SMILESNC(=[NH2+])c1cccc(COc2cc(OCc3cccc(C(N)=[NH2+])c3)cc(C(=O)N[C@H]3CC[C@@H]([NH3+])CC3)c2)c1
InChIInChI=1S/C29H34N6O3/c30-23-7-9-24(10-8-23)35-29(36)22-13-25(37-16-18-3-1-5-20(11-18)27(31)32)15-26(14-22)38-17-19-4-2-6-21(12-19)28(33)34/h1-6,11-15,23-24H,7-10,16-17,30H2,(H3,31,32)(H3,33,34)(H,35,36)/p+3/t23-,24+
InChIKeyUKPKEJBTCDGYRU-PSWAGMNNSA-Q
MW517.65 g/mol
LogP-0.94
Rot. Bonds10

About [amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium

[amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium (PubChem CID 117072048) has the molecular formula C29H37N6O3+3 and a molecular weight of 517.65 g/mol. Its IUPAC name is [amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium
PubChem CID117072048
Molecular FormulaC29H37N6O3+3
Molecular Weight517.65 g/mol
Exact Mass517.29
IUPAC Name[amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium
SMILESNC(=[NH2+])c1cccc(COc2cc(OCc3cccc(C(N)=[NH2+])c3)cc(C(=O)N[C@H]3CC[C@@H]([NH3+])CC3)c2)c1
InChIInChI=1S/C29H34N6O3/c30-23-7-9-24(10-8-23)35-29(36)22-13-25(37-16-18-3-1-5-20(11-18)27(31)32)15-26(14-22)38-17-19-4-2-6-21(12-19)28(33)34/h1-6,11-15,23-24H,7-10,16-17,30H2,(H3,31,32)(H3,33,34)(H,35,36)/p+3/t23-,24+
InChIKeyUKPKEJBTCDGYRU-PSWAGMNNSA-Q
XLogP-0.94
TPSA178.42 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 5-0.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium with MolForge

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Related Compounds

ethyl 3-[[3-[(4-aminocyclohexyl)carbamoyl]-5-[[3-(C-ethoxycarbonimidoyl)phenyl]methoxy]phenoxy]methyl]benzenecarboximidate
CID 66818243
N-(4-hydroxycyclohexyl)-3-phenylmethoxybenzamide
CID 17447563
3-(4-cyanophenoxy)-N-cyclohexyl-5-[(3-nitrophenyl)methoxy]benzamide
CID 173111682
3-[(3-chlorophenyl)methoxy]-N-pyrrolidin-3-ylbenzamide
CID 119449796
3-[(3-carbamoylphenoxy)methyl]benzoic acid
CID 24710779
N-cyclohexyl-3-(hydroxymethyl)benzamide
CID 91471935
3-(cyanomethyl)-N-cyclopentylbenzamide
CID 82178994
3-(2-aminoethyl)-N-cyclohexylbenzamide
CID 62591538
N-[4-(cyclopropylcarbamoyl)phenyl]-3-[(4-fluorophenyl)methoxy]benzamide
CID 46553769
N-cyclopropyl-3-methoxybenzamide
CID 900156
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(3-methylphenyl)methoxy]benzamide;hydrochloride
CID 119458703
N-(4-aminocyclohexyl)-3-(thiophen-2-ylmethoxy)benzamide;hydrochloride
CID 119478873

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium?
The IUPAC name of [amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium (CID 117072048) is [amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium.
What is the SMILES notation for [amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium?
The canonical SMILES for [amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium is NC(=[NH2+])c1cccc(COc2cc(OCc3cccc(C(N)=[NH2+])c3)cc(C(=O)N[C@H]3CC[C@@H]([NH3+])CC3)c2)c1.
What is the InChIKey of [amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium?
The InChIKey is UKPKEJBTCDGYRU-PSWAGMNNSA-Q. The full InChI is InChI=1S/C29H34N6O3/c30-23-7-9-24(10-8-23)35-29(36)22-13-25(37-16-18-3-1-5-20(11-18)27(31)32)15-26(14-22)38-17-19-4-2-6-21(12-19)28(33)34/h1-6,11-15,23-24H,7-10,16-17,30H2,(H3,31,32)(H3,33,34)(H,35,36)/p+3/t23-,24+.
What are the key properties of [amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium?
[amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium has a molecular weight of 517.65 g/mol, XLogP of -0.94, 10 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[[3-[[3-[amino(azaniumylidene)methyl]phenyl]methoxy]-5-[(4-azaniumylcyclohexyl)carbamoyl]phenoxy]methyl]phenyl]methylidene]azanium is sourced from PubChem (CID 117072048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).