3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide

C26H51FN7O+ — CID 123313529

IUPAC3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESCCN1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC(C)(CC)CCCC(F)/C=[N+]\2C)CC1
InChIInChI=1S/C26H50FN7O/c1-5-26(3)10-7-8-19(27)18-32(4)22(16-26)23(24(28)29)25(35)31-20-17-30-11-9-21(20)34-14-12-33(6-2)13-15-34/h18-24,30H,5-17,28-29H2,1-4H3/p+1/b32-18-
InChIKeyHNDIBSIQKGKVFX-CAQPMQTCSA-O
MW496.74 g/mol
LogP0.74
Rot. Bonds7

About 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide (PubChem CID 123313529) has the molecular formula C26H51FN7O+ and a molecular weight of 496.74 g/mol. Its IUPAC name is 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide
PubChem CID123313529
Molecular FormulaC26H51FN7O+
Molecular Weight496.74 g/mol
Exact Mass496.41
IUPAC Name3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide
SMILESCCN1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC(C)(CC)CCCC(F)/C=[N+]\2C)CC1
InChIInChI=1S/C26H50FN7O/c1-5-26(3)10-7-8-19(27)18-32(4)22(16-26)23(24(28)29)25(35)31-20-17-30-11-9-21(20)34-14-12-33(6-2)13-15-34/h18-24,30H,5-17,28-29H2,1-4H3/p+1/b32-18-
InChIKeyHNDIBSIQKGKVFX-CAQPMQTCSA-O
XLogP0.74
TPSA102.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide (CID 123313529) is 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide is CCN1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC(C)(CC)CCCC(F)/C=[N+]\2C)CC1.
What is the InChIKey of 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide?
The InChIKey is HNDIBSIQKGKVFX-CAQPMQTCSA-O. The full InChI is InChI=1S/C26H50FN7O/c1-5-26(3)10-7-8-19(27)18-32(4)22(16-26)23(24(28)29)25(35)31-20-17-30-11-9-21(20)34-14-12-33(6-2)13-15-34/h18-24,30H,5-17,28-29H2,1-4H3/p+1/b32-18-.
What are the key properties of 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide has a molecular weight of 496.74 g/mol, XLogP of 0.74, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123313529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).