3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

C30H55FN7O2+ — CID 123549500

IUPAC3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCC1(CC)CCCC(F)C=[N+]=C(C(C(=O)NC2CNCCC2N2CCN(C3(C)COC3)CC2)C(N)N)C1
InChIInChI=1S/C30H54FN7O2/c1-4-6-10-30(5-2)11-7-8-22(31)18-35-23(17-30)26(27(32)33)28(39)36-24-19-34-12-9-25(24)37-13-15-38(16-14-37)29(3)20-40-21-29/h18,22,24-27,34H,4-17,19-21,32-33H2,1-3H3/p+1
InChIKeyBBWKYIVZYQGQIT-UHFFFAOYSA-O
MW564.82 g/mol
LogP1.18
Rot. Bonds10

About 3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123549500) has the molecular formula C30H55FN7O2+ and a molecular weight of 564.82 g/mol. Its IUPAC name is 3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID123549500
Molecular FormulaC30H55FN7O2+
Molecular Weight564.82 g/mol
Exact Mass564.44
IUPAC Name3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCCCCC1(CC)CCCC(F)C=[N+]=C(C(C(=O)NC2CNCCC2N2CCN(C3(C)COC3)CC2)C(N)N)C1
InChIInChI=1S/C30H54FN7O2/c1-4-6-10-30(5-2)11-7-8-22(31)18-35-23(17-30)26(27(32)33)28(39)36-24-19-34-12-9-25(24)37-13-15-38(16-14-37)29(3)20-40-21-29/h18,22,24-27,34H,4-17,19-21,32-33H2,1-3H3/p+1
InChIKeyBBWKYIVZYQGQIT-UHFFFAOYSA-O
XLogP1.18
TPSA122.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.82
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123549500) is 3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is CCCCC1(CC)CCCC(F)C=[N+]=C(C(C(=O)NC2CNCCC2N2CCN(C3(C)COC3)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is BBWKYIVZYQGQIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H54FN7O2/c1-4-6-10-30(5-2)11-7-8-22(31)18-35-23(17-30)26(27(32)33)28(39)36-24-19-34-12-9-25(24)37-13-15-38(16-14-37)29(3)20-40-21-29/h18,22,24-27,34H,4-17,19-21,32-33H2,1-3H3/p+1.
What are the key properties of 3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 564.82 g/mol, XLogP of 1.18, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(4-butyl-4-ethyl-8-fluoro-1-azoniacyclonona-1,9-dien-2-yl)-N-[4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123549500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).