3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine

C29H35N4O2+ — CID 123839384

IUPAC3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2cccc(OC)c2-c2c3c(OC)cccc3[n+](CCCNC)c3cccc1c23
InChIInChI=1S/C29H35N4O2/c1-30-16-8-18-32-20-10-5-11-21-26(20)29(27-22(32)12-6-14-24(27)34-3)28-23(13-7-15-25(28)35-4)33(21)19-9-17-31-2/h5-7,10-15,30-31H,8-9,16-19H2,1-4H3/q+1
InChIKeyHGIGZQJABWFNTA-UHFFFAOYSA-N
MW471.63 g/mol
LogP4.64
Rot. Bonds10

About 3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine

3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine (PubChem CID 123839384) has the molecular formula C29H35N4O2+ and a molecular weight of 471.63 g/mol. Its IUPAC name is 3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine
PubChem CID123839384
Molecular FormulaC29H35N4O2+
Molecular Weight471.63 g/mol
Exact Mass471.28
IUPAC Name3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2cccc(OC)c2-c2c3c(OC)cccc3[n+](CCCNC)c3cccc1c23
InChIInChI=1S/C29H35N4O2/c1-30-16-8-18-32-20-10-5-11-21-26(20)29(27-22(32)12-6-14-24(27)34-3)28-23(13-7-15-25(28)35-4)33(21)19-9-17-31-2/h5-7,10-15,30-31H,8-9,16-19H2,1-4H3/q+1
InChIKeyHGIGZQJABWFNTA-UHFFFAOYSA-N
XLogP4.64
TPSA49.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine with MolForge

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Related Compounds

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CID 11261394
bis(3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methylpropan-1-amine);3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 67629133
N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
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1-deuterio-3,19-dimethoxy-8,14-dipropyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 53242430
2,6-dimethoxy-N-[3-(methylamino)propyl]benzenesulfonamide
CID 120707297
3-(2-chloro-6-methoxyphenyl)-N-methylpropan-1-amine
CID 84734799
3-(2,3-dimethoxyphenyl)-N-methylpropan-1-amine
CID 54776109
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(methylamino)butanamide
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N'-[(2-methoxyphenyl)methyl]-N-methylhexane-1,6-diamine
CID 14914753
3-(1-ethyl-4-methoxy-2,3-dihydroindol-2-yl)-N-methylpropan-1-amine
CID 117199191
3-(4-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117194973
[9-(2,6-dimethoxyphenyl)-1,8-dimethoxyacridin-10-ium-10-yl]-phenylmethanone
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Frequently Asked Questions

What is the IUPAC name of 3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine (CID 123839384) is 3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine is CNCCCN1c2cccc(OC)c2-c2c3c(OC)cccc3[n+](CCCNC)c3cccc1c23.
What is the InChIKey of 3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine?
The InChIKey is HGIGZQJABWFNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N4O2/c1-30-16-8-18-32-20-10-5-11-21-26(20)29(27-22(32)12-6-14-24(27)34-3)28-23(13-7-15-25(28)35-4)33(21)19-9-17-31-2/h5-7,10-15,30-31H,8-9,16-19H2,1-4H3/q+1.
What are the key properties of 3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine?
3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine has a molecular weight of 471.63 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,19-dimethoxy-14-[3-(methylamino)propyl]-8-aza-14-azoniapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaen-8-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 123839384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).