[4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide

C33H44N5O3- — CID 162794544

IUPAC[4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
SMILESCCCCC(O)CCCC1c2cc3ccccc3cc2CCC1CC([N-]c1ccc[nH]1)C(=CC(=O)O)CN=C(N)N
InChIInChI=1S/C33H44N5O3/c1-2-3-10-27(39)11-6-12-28-25(15-14-24-17-22-8-4-5-9-23(22)18-29(24)28)19-30(38-31-13-7-16-36-31)26(20-32(40)41)21-37-33(34)35/h4-5,7-9,13,16-18,20,25,27-28,30,36,39H,2-3,6,10-12,14-15,19,21H2,1H3,(H,40,41)(H4,34,35,37)/q-1
InChIKeyWWIUVKXAEVOBAU-UHFFFAOYSA-N
MW558.75 g/mol
LogP6.28
Rot. Bonds15

About [4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide

[4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (PubChem CID 162794544) has the molecular formula C33H44N5O3- and a molecular weight of 558.75 g/mol. Its IUPAC name is [4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide.

Molecular Properties

Compound Name[4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
PubChem CID162794544
Molecular FormulaC33H44N5O3-
Molecular Weight558.75 g/mol
Exact Mass558.34
IUPAC Name[4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
SMILESCCCCC(O)CCCC1c2cc3ccccc3cc2CCC1CC([N-]c1ccc[nH]1)C(=CC(=O)O)CN=C(N)N
InChIInChI=1S/C33H44N5O3/c1-2-3-10-27(39)11-6-12-28-25(15-14-24-17-22-8-4-5-9-23(22)18-29(24)28)19-30(38-31-13-7-16-36-31)26(20-32(40)41)21-37-33(34)35/h4-5,7-9,13,16-18,20,25,27-28,30,36,39H,2-3,6,10-12,14-15,19,21H2,1H3,(H,40,41)(H4,34,35,37)/q-1
InChIKeyWWIUVKXAEVOBAU-UHFFFAOYSA-N
XLogP6.28
TPSA151.82 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 56.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E,2R)-1-[(1R,2S)-1-[(4R)-4-amino-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162950664
[(E,1R)-1-[(1R,12R,13S,14R)-12-[(4S)-4-aminooctyl]-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2,4,6,8,10-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide
CID 163012883
5-[1-(4-amino-7-methyl-8-oxooctyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid
CID 162822325
[1-[1-(4-amino-10-hydroxydecyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-4-carboxy-3-[(diaminomethylideneamino)methyl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162801188
[(E,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-methyl-8-oxooctyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide
CID 162794444
[3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxy-1-(1-octyl-1,2-dihydroanthracen-2-yl)but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162808660
[(E,3S,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-formyl-16-hydroxy-6-naphthalen-2-ylhexadec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
CID 162794378
[(E,3R,6S,13S)-1-carboxy-2-[(diaminomethylideneamino)methyl]-13-methyl-14-oxo-6-[(E)-2-phenylethenyl]tetradec-1-en-3-yl]-(1H-pyrrol-2-yl)azanide
CID 162794370
[1-[1-(4-aminooctyl)-7-(2-oxoethyl)-1,2-dihydroanthracen-2-yl]-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
CID 162791256
[1-[10-(3-amino-6-methyl-7-oxoheptyl)-16-(2-oxoethyl)-5-pentacyclo[10.8.0.02,7.06,11.014,19]icosa-1(12),8,13,15,17,19-hexaenyl]-3-carboxy-2-[(diaminomethylideneamino)methyl]prop-2-enyl]-(1H-pyrrol-2-yl)azanide
CID 162794415
3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-5-[1-(7-formyl-4,10-dihydroxydecyl)-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-4-(1H-pyrrol-2-ylamino)pent-2-enoic acid
CID 162810326
(E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162794508

Frequently Asked Questions

What is the IUPAC name of [4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?
The IUPAC name of [4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (CID 162794544) is [4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide.
What is the SMILES notation for [4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?
The canonical SMILES for [4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is CCCCC(O)CCCC1c2cc3ccccc3cc2CCC1CC([N-]c1ccc[nH]1)C(=CC(=O)O)CN=C(N)N.
What is the InChIKey of [4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?
The InChIKey is WWIUVKXAEVOBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N5O3/c1-2-3-10-27(39)11-6-12-28-25(15-14-24-17-22-8-4-5-9-23(22)18-29(24)28)19-30(38-31-13-7-16-36-31)26(20-32(40)41)21-37-33(34)35/h4-5,7-9,13,16-18,20,25,27-28,30,36,39H,2-3,6,10-12,14-15,19,21H2,1H3,(H,40,41)(H4,34,35,37)/q-1.
What are the key properties of [4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?
[4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide has a molecular weight of 558.75 g/mol, XLogP of 6.28, 15 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carboxy-3-[(diaminomethylideneamino)methyl]-1-[1-(4-hydroxyoctyl)-1,2,3,4-tetrahydroanthracen-2-yl]but-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162794544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).