3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide

C31H63FN8O+2 — CID 123911626

IUPAC3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide
SMILESCCCN1CNC(C2(CCC)CC[N+](C)(CC)CC2NC(=O)C(C(N)N)C2N(C)CC(F)C[N+]2=C(C)CC)C(C)C1
InChIInChI=1S/C31H62FN8O/c1-9-13-31(27-22(5)17-38(15-10-2)21-35-27)14-16-40(8,12-4)20-25(31)36-29(41)26(28(33)34)30-37(7)18-24(32)19-39(30)23(6)11-3/h22,24-28,30,35H,9-21,33-34H2,1-8H3/q+1/p+1
InChIKeyAWTDDWKKPHCZOG-UHFFFAOYSA-O
MW582.90 g/mol
LogP1.76
Rot. Bonds11

About 3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide

3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide (PubChem CID 123911626) has the molecular formula C31H63FN8O+2 and a molecular weight of 582.90 g/mol. Its IUPAC name is 3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide
PubChem CID123911626
Molecular FormulaC31H63FN8O+2
Molecular Weight582.90 g/mol
Exact Mass582.51
IUPAC Name3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide
SMILESCCCN1CNC(C2(CCC)CC[N+](C)(CC)CC2NC(=O)C(C(N)N)C2N(C)CC(F)C[N+]2=C(C)CC)C(C)C1
InChIInChI=1S/C31H62FN8O/c1-9-13-31(27-22(5)17-38(15-10-2)21-35-27)14-16-40(8,12-4)20-25(31)36-29(41)26(28(33)34)30-37(7)18-24(32)19-39(30)23(6)11-3/h22,24-28,30,35H,9-21,33-34H2,1-8H3/q+1/p+1
InChIKeyAWTDDWKKPHCZOG-UHFFFAOYSA-O
XLogP1.76
TPSA102.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.90
LogP ≤ 51.76
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide
CID 123186167
3,3-diamino-2-(1-cyclopentylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-methyl-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123529539
9-amino-N-[5-butyl-5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-13-fluoro-6,11-dimethyl-1,8-diazabicyclo[5.4.4]pentadec-7-ene-10-carboxamide
CID 124003805
2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide
CID 138645680
3,3-diamino-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide
CID 138645971
2-(diaminomethyl)-3-[(5-ethyl-2-fluoro-5,6-dimethylnonylidene)amino]-N-[4-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]piperidin-3-yl]butanamide
CID 156280930
2-amino-N-[4-(1,3-diazinan-5-yl)piperidin-3-yl]-7-fluoro-4-methyl-9-(2-methylpentan-2-yl)-2,3,4,7,8,9-hexahydro-1H-1,5-diazonine-3-carboxamide
CID 156281151
2-[(3S)-3-aminopiperidin-1-yl]-4-[(2-tert-butylpiperidin-4-yl)amino]-1,3-diazinane-5-carboxamide
CID 162462809

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide (CID 123911626) is 3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide is CCCN1CNC(C2(CCC)CC[N+](C)(CC)CC2NC(=O)C(C(N)N)C2N(C)CC(F)C[N+]2=C(C)CC)C(C)C1.
What is the InChIKey of 3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide?
The InChIKey is AWTDDWKKPHCZOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H62FN8O/c1-9-13-31(27-22(5)17-38(15-10-2)21-35-27)14-16-40(8,12-4)20-25(31)36-29(41)26(28(33)34)30-37(7)18-24(32)19-39(30)23(6)11-3/h22,24-28,30,35H,9-21,33-34H2,1-8H3/q+1/p+1.
What are the key properties of 3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide?
3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide has a molecular weight of 582.90 g/mol, XLogP of 1.76, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1-butan-2-ylidene-5-fluoro-3-methyl-1,3-diazinan-1-ium-2-yl)-N-[1-ethyl-1-methyl-4-(5-methyl-1-propyl-1,3-diazinan-4-yl)-4-propylpiperidin-1-ium-3-yl]propanamide is sourced from PubChem (CID 123911626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).