sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate

C18H35N4NaO3 — CID 132917583

IUPACsodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate
SMILESCCCCCCCCCCC/C([O-])=N/[C@@H](CCCN=C(N)N)C(=O)O.[Na+]
InChIInChI=1S/C18H36N4O3.Na/c1-2-3-4-5-6-7-8-9-10-13-16(23)22-15(17(24)25)12-11-14-21-18(19)20;/h15H,2-14H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21);/q;+1/p-1/t15-;/m0./s1
InChIKeyZCDHYQRTAHRFLV-RSAXXLAASA-M
MW378.49 g/mol
LogP-0.82
Rot. Bonds16

About sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate

sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate (PubChem CID 132917583) has the molecular formula C18H35N4NaO3 and a molecular weight of 378.49 g/mol. Its IUPAC name is sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate.

Molecular Properties

Compound Namesodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate
PubChem CID132917583
Molecular FormulaC18H35N4NaO3
Molecular Weight378.49 g/mol
Exact Mass378.26
IUPAC Namesodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate
SMILESCCCCCCCCCCC/C([O-])=N/[C@@H](CCCN=C(N)N)C(=O)O.[Na+]
InChIInChI=1S/C18H36N4O3.Na/c1-2-3-4-5-6-7-8-9-10-13-16(23)22-15(17(24)25)12-11-14-21-18(19)20;/h15H,2-14H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21);/q;+1/p-1/t15-;/m0./s1
InChIKeyZCDHYQRTAHRFLV-RSAXXLAASA-M
XLogP-0.82
TPSA137.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
CID 102267636
copper (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
CID 101137764
2-butylguanidine;octadecanoic acid
CID 158758420
2-(6-oxohenicosyl)guanidine
CID 163454706
oxalic acid;2-tetradecylguanidine
CID 88685065
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
5-(diaminomethylideneamino)-2-(hexylamino)pentanoic acid
CID 19382481
5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
2,3-dihydroxybutanedioic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 44603344
acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 72941622
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 15953757
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate
CID 87670814

Frequently Asked Questions

What is the IUPAC name of sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate?
The IUPAC name of sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate (CID 132917583) is sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate.
What is the SMILES notation for sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate?
The canonical SMILES for sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate is CCCCCCCCCCC/C([O-])=N/[C@@H](CCCN=C(N)N)C(=O)O.[Na+].
What is the InChIKey of sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate?
The InChIKey is ZCDHYQRTAHRFLV-RSAXXLAASA-M. The full InChI is InChI=1S/C18H36N4O3.Na/c1-2-3-4-5-6-7-8-9-10-13-16(23)22-15(17(24)25)12-11-14-21-18(19)20;/h15H,2-14H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21);/q;+1/p-1/t15-;/m0./s1.
What are the key properties of sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate?
sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate has a molecular weight of 378.49 g/mol, XLogP of -0.82, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]dodecanimidate is sourced from PubChem (CID 132917583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).