N'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine

C21H22N3O3+ — CID 25022428

IUPACN'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine
SMILESCOc1ccc2cc3[n+](cc2c1NCCN)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C21H21N3O3/c1-25-18-3-2-13-8-17-15-10-20-19(26-12-27-20)9-14(15)4-7-24(17)11-16(13)21(18)23-6-5-22/h2-3,8-11H,4-7,12,22H2,1H3/p+1
InChIKeyVVBLDXKHXFFHTP-UHFFFAOYSA-O
MW364.43 g/mol
LogP2.46
Rot. Bonds4

About N'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine

N'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine (PubChem CID 25022428) has the molecular formula C21H22N3O3+ and a molecular weight of 364.43 g/mol. Its IUPAC name is N'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine
PubChem CID25022428
Molecular FormulaC21H22N3O3+
Molecular Weight364.43 g/mol
Exact Mass364.17
IUPAC NameN'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine
SMILESCOc1ccc2cc3[n+](cc2c1NCCN)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C21H21N3O3/c1-25-18-3-2-13-8-17-15-10-20-19(26-12-27-20)9-14(15)4-7-24(17)11-16(13)21(18)23-6-5-22/h2-3,8-11H,4-7,12,22H2,1H3/p+1
InChIKeyVVBLDXKHXFFHTP-UHFFFAOYSA-O
XLogP2.46
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine?
The IUPAC name of N'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine (CID 25022428) is N'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine is COc1ccc2cc3[n+](cc2c1NCCN)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of N'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine?
The InChIKey is VVBLDXKHXFFHTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O3/c1-25-18-3-2-13-8-17-15-10-20-19(26-12-27-20)9-14(15)4-7-24(17)11-16(13)21(18)23-6-5-22/h2-3,8-11H,4-7,12,22H2,1H3/p+1.
What are the key properties of N'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine?
N'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine has a molecular weight of 364.43 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)ethane-1,2-diamine is sourced from PubChem (CID 25022428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).