sodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide

C24H34N6NaO3+ — CID 56642884

IUPACsodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide
SMILESCC(C)CCN(N=O)[C@@H](Cc1ccccc1)CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O.[Na+]
InChIInChI=1S/C24H34N6O3.Na/c1-20(2)14-15-29(26-32)24(17-22-12-8-5-9-13-22)19-30(27-33)23(18-28(3)25-31)16-21-10-6-4-7-11-21;/h4-13,20,23-24H,14-19H2,1-3H3;/q;+1/t23-,24-;/m0./s1
InChIKeyUNHZFETYEMDHIF-UKOKCHKQSA-N
MW477.57 g/mol
LogP1.84
Rot. Bonds16

About sodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide

sodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide (PubChem CID 56642884) has the molecular formula C24H34N6NaO3+ and a molecular weight of 477.57 g/mol. Its IUPAC name is sodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide.

Molecular Properties

Compound Namesodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide
PubChem CID56642884
Molecular FormulaC24H34N6NaO3+
Molecular Weight477.57 g/mol
Exact Mass477.26
IUPAC Namesodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide
SMILESCC(C)CCN(N=O)[C@@H](Cc1ccccc1)CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O.[Na+]
InChIInChI=1S/C24H34N6O3.Na/c1-20(2)14-15-29(26-32)24(17-22-12-8-5-9-13-22)19-30(27-33)23(18-28(3)25-31)16-21-10-6-4-7-11-21;/h4-13,20,23-24H,14-19H2,1-3H3;/q;+1/t23-,24-;/m0./s1
InChIKeyUNHZFETYEMDHIF-UKOKCHKQSA-N
XLogP1.84
TPSA98.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(2S)-2-[[(2S)-2-[2-methylpropyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide
CID 11037551
N-benzyl-N-methylnitrous amide
CID 13643
N-benzyl-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]nitrous amide
CID 102238133
2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid
CID 92856182
(2R)-2-amino-N-(3-hydroxybutyl)-N-methyl-3-phenylpropanamide
CID 103797277
N,N-dimethyl-1-phenylbutan-2-amine
CID 14527584
ethane;2-methylpropylbenzene
CID 162200929
methyl N-[(2S)-1-[[(2S)-2-[methoxycarbonyl(1,3-thiazol-5-yl)amino]-3-phenylpropyl]-(3-methylbutyl)amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
CID 66639831
N-benzyl-N-(2-hydroxypropyl)nitrous amide
CID 12684762
1-N,1-N-dimethyl-3-N-(1-phenylpropan-2-yl)butane-1,3-diamine
CID 114992039
3-[[(3S)-3-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]-1-methyl-1-phenylurea
CID 67643319
dichloro-(5-methyl-1-phenylhexan-2-yl)silane
CID 173440761

Frequently Asked Questions

What is the IUPAC name of sodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide?
The IUPAC name of sodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide (CID 56642884) is sodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide.
What is the SMILES notation for sodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide?
The canonical SMILES for sodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide is CC(C)CCN(N=O)[C@@H](Cc1ccccc1)CN(N=O)[C@@H](Cc1ccccc1)CN(C)N=O.[Na+].
What is the InChIKey of sodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide?
The InChIKey is UNHZFETYEMDHIF-UKOKCHKQSA-N. The full InChI is InChI=1S/C24H34N6O3.Na/c1-20(2)14-15-29(26-32)24(17-22-12-8-5-9-13-22)19-30(27-33)23(18-28(3)25-31)16-21-10-6-4-7-11-21;/h4-13,20,23-24H,14-19H2,1-3H3;/q;+1/t23-,24-;/m0./s1.
What are the key properties of sodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide?
sodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide has a molecular weight of 477.57 g/mol, XLogP of 1.84, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-methyl-N-[(2S)-2-[[(2S)-2-[3-methylbutyl(nitroso)amino]-3-phenylpropyl]-nitrosoamino]-3-phenylpropyl]nitrous amide is sourced from PubChem (CID 56642884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).