N,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine

C32H40N5O4+ — CID 54585321

IUPACN,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine
SMILESCCCCN(CCCC)c1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1
InChIInChI=1S/C32H40N5O4/c1-4-6-12-35(13-7-5-2)31-21-37(34-33-31)14-8-16-39-32-26-20-36-15-11-24-18-29-30(41-22-40-29)19-25(24)27(36)17-23(26)9-10-28(32)38-3/h9-10,17-21H,4-8,11-16,22H2,1-3H3/q+1
InChIKeyYJGOHJCPIBSWCH-UHFFFAOYSA-N
MW558.70 g/mol
LogP5.55
Rot. Bonds13

About N,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine

N,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine (PubChem CID 54585321) has the molecular formula C32H40N5O4+ and a molecular weight of 558.70 g/mol. Its IUPAC name is N,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine.

Molecular Properties

Compound NameN,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine
PubChem CID54585321
Molecular FormulaC32H40N5O4+
Molecular Weight558.70 g/mol
Exact Mass558.31
IUPAC NameN,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine
SMILESCCCCN(CCCC)c1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1
InChIInChI=1S/C32H40N5O4/c1-4-6-12-35(13-7-5-2)31-21-37(34-33-31)14-8-16-39-32-26-20-36-15-11-24-18-29-30(41-22-40-29)19-25(24)27(36)17-23(26)9-10-28(32)38-3/h9-10,17-21H,4-8,11-16,22H2,1-3H3/q+1
InChIKeyYJGOHJCPIBSWCH-UHFFFAOYSA-N
XLogP5.55
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.70
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine?
The IUPAC name of N,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine (CID 54585321) is N,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine.
What is the SMILES notation for N,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine?
The canonical SMILES for N,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine is CCCCN(CCCC)c1cn(CCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)nn1.
What is the InChIKey of N,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine?
The InChIKey is YJGOHJCPIBSWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N5O4/c1-4-6-12-35(13-7-5-2)31-21-37(34-33-31)14-8-16-39-32-26-20-36-15-11-24-18-29-30(41-22-40-29)19-25(24)27(36)17-23(26)9-10-28(32)38-3/h9-10,17-21H,4-8,11-16,22H2,1-3H3/q+1.
What are the key properties of N,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine?
N,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine has a molecular weight of 558.70 g/mol, XLogP of 5.55, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-[3-[(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)oxy]propyl]triazol-4-amine is sourced from PubChem (CID 54585321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).